1 P age. Hydrogen-abstraction reactions of methyl ethers, H 3 COCH 3-x (CH 3 ) x, x=0 2, by OH; Chong-Wen Zhou C 3
|
|
- Διονυσόδωρος Βιτάλη
- 5 χρόνια πριν
- Προβολές:
Transcript
1 Table S1. Rotational constants and vibrational frequencies of Reactants, Complexes, Transition States and Products Computed at the MP2/6-311G(d,p) level. Species I a, I b, I c (GHZ) Frequencies (cm -1 ) DME 38.4, 10.2, , 267.2, 425.0, 980.5, , , , , , , , , , , , , , , , OH 0.0, 570.9, DME-RC 10.4, 3.5, , 66, 176.9, 191.5, 265, 424.6, 484.1, 672.0, 966.8, , 1182, , , 1291, , , 1511, , , 1546, , , 3110, , , 3201, TS , 4.2, i, 110.2, 128.5, 229.4, 242.5, 357.0, 433.8, 781.5, 930.5, 986.5, , , , , , , , , , , , , , , , , TS , 3.1, i, 52.1, 123.1, 210.3, 218.5, 320.9, 357.1, 748.9, 931.8, , , , , , , , , , , , , , , , , , PC1 13.2, 3.1, , 90.5, 148.4, 186.0, 186.9, 201.7, 343.4, 443.3, 556.7, 723.7, 992.1, , , , , , , , , , , , , , , , P1 46.1, 10.9, , 316.2, 442.3, 739.9, 998.7, , , , , , , , , , , , , EME 28.0, 4.2, , 214.8, 270.5, 292.9, 473.6, 837.2, 890.1, , , , , , , , , , , , , , , , , , , , , , , EME-RC 4.0, 3.5, , 74.8, 109.5, 173.3, 222.3, 281.2, 302.2, 472.4, 510.6, 693.3, 841.1, 884.3, , , , , , , , , , , , , , , , , , , , , , , , P age
2 TS2a 4.4, 3.9, i, 92.1, 103.5, 134.2, 215.0, 249.9, 252.0, 297.3, 479.1, 731.0, 876.1, 899.7, , , , , , , , , , , , , , , , , , , , , , , , TS2b-1 7.6, 2.3, i, 58.7, 96.6, 161.7, 179.7, 262.2, 290.0, 356.5, 476.0, 814.6, 841.6, 889.1, 922.4, , , , , , , , , , , , , , , , , , , , , , , TS2b , 1.9, i, 42.1, 97.5, 103.9, 208.3, 261.0, 266.9, 314.7, 444.0, 735.6, 836.8, 904.8, 948.2, , , , , , , , , , , , , , , , , , , , , , , TS2c-1 6.8, 2.9, i, 81.5, 131.7, 172.5, 231.8, 296.2, 386.8, 453.4, 467.8, 696.8, 871.7, 943.9, 996.7, , , , , , , , , , , , , , , , , , , , , , , TS2c , 1.7, i, 61.9, 83.4, 102.3, 115.0, 233.0, 273.5, 391.6, 460.7, 779.4, 843.3, 900.7, 969.2, , , , , , , , , , , , , , , , , , , , , , , PC2a 4.3, 3.1, , 92.6, 103.9, 146.5, 179.8, 200.1, 230.9, 285.1, 306.0, 484.1, 614.1, 674.8, 903.8, , , , , , , , , , , , , , , , , , , , , , , PC2b 2.9, 2.5, , 88.9, 114.0, 149.0, 207.2, 264.6, 273.6, 309.2, 317.3, 485.1, 602.1, 728.3, 843.5, 880.4, , , , , , , , , , , , , , , , , , , , , , PC2c 3.9, 2.1, , 96.1, 113.2, 156.8, 195.4, 226.0, 265.5, 292.5, 316.2, 477.9, 533.1, 670.5, 855.2, 982.7, , , , 2 P age
3 1200.3, , , , , , , , , , , , , , , , , , P2a 33.8, 4.2, , 173.8, 212.5, 293.5, 482.3, 679.5, 906.9, , , , , , , , , , , , , , , , , , , , P2b 30.6, 4.4, , 250.4, 302.2, 309.3, 483.9, 735.5, 834.7, 886.9, , , , , , , , , , , , , , , , , , , P2c 30.7, 4.4, , 177.0, 231.5, 297.7, 425.2, 491.7, 854.4, 985.3, , , , , , , , , , , , , , , , , , , IPME 7.6, 3.8, , 195.8, 217.4, 265.5, 306.7, 366.2, 454.3, 507.2, 827.4, 938.5, 946.4, 961.2, , , , , , , , , , , , , , , , , , , , , , , , , , , IPME-RC 3.9, 2.1, , 69.6, 102.8, 167.3, 196.6, 227.3, 281.3, 305.2, 377.2, 473.9, 497.0, 515.9, 712.9, 823.7, 944.0, 950.3, 963.2, , , , , , , , , , , , , , , , , , , , , , , , , , , , TS3a 2.8, 2.8, i, 73.9, 94.6, 134.9, 195.0, 220.2, 234.1, 275.4, 308.1, 370.2, 441.2, 493.7, 698.2, 829.5, 938.3, 948.5, 975.9, , , , , , , , , , , , , , , , , , , , , , , , , , , , TS3b-1 5.3, 1.8, i, 28.5, 120.3, 168.9, 186.0, 225.2, 270.4, 323.6, 333.6, 362.2, 451.4, 516.2, 746.1, 830.2, 878.5, 944.2, 950.7, 967.3, , , , , , , , , , , , , , , , , , , , , , , , , 3 P age
4 3190.4, , TS3b-2 6.0, 1.6, i, 37.9, 85.9, 131.8, 213.8, 237.1, 254.0, 273.5, 332.3, 363.0, 451.9, 497.7, 728.2, 857.2, 942.0, 942.4, 958.6, 972.4, , , , , , , , , , , , , , , , , , , , , , , , , , , TS3c-1 3.9, 2.5, i, 53.5, 87.4, 147.6, 199.2, 254.5, 297.1, 324.6, 381.0, 459.8, 473.2, 505.2, 739.1, 823.1, 935.0, 961.7, 999.8, ,1131.3, , , , , ,1300.3, , , , , , , , , , , , , , , , , , , , TS3c-2 6.9, 1.5, i, 26.8, 56.5, 109.1, 162.2, 204.4, 260.8, 298.1, 340.0, 382.1, 444.6, 507.4, 787.8, 856.9, 902.4, 941.5, 959.2, 995.3, , , , , , , , , , , , , , , , , , , , , , , , , , , TS3d-1 5.7, 1.7, i, 42.3, 70.0, 110.3, 164.6, 202.7, 246.1, 295.8, 356.2, 368.0, 447.3, 510.2, 779.2, 868.1, 909.9, 940.3, 949.0, 990.6, , , , , , , , , , , , , , , , , , , , , , , , , , , TS3d-2 3.9, 2.1, i, 29.7, 84.8, 114.2, 128.9, 222.0, 247.7, 303.3, 363.3, 385.4, 467.3, 523.2, 797.0, 828.9, 911.7, 926.2, 956.8, 978.8, , , , , , , , , , , , , , , , , , , , , , , , , , , TS3d-3 3.9, 2.5, i, 53.4, 87.3, 147.6, 199.2, 254.5, 297.1, 324.7, 381.0, 459.7, 473.2, 505.1, 739.2, 823.1, 935.0, 961.7, 999.8, , , , , , , , , , , , , , , , , , , , , , , , , , , , , 4 P age
5 PC3a 3.7, 2.2, , 62.3, 125.6, 174.3, 180.7, 187.1, 230.0, 247.1, 308.3, 317.6, 377.4, 403.0, 501.6, 615.3, 794.5, 959.2, 969.1, 984.9, , , , , , , , , , , , , , , , , , , , , , , , , , , PC3b 4.3, 3.2, , 94.7, 118.6, 153.6, 194.0, 248.5, 277.2, 279.4, 312.7, 333.4, 358.4, 470.0, 521.7, 598.1, 750.7, 822.8, 950.1, 952.7, 966.5, , , , , , , , , , , , , , , , , , , , , , , , , , PC3c 4.5, 3.2, , 53.3, 93.7, 153.1, 184.2, 207.0, 241.5, 271.2, 296.0, 317.7, 385.3, 448.5, 481.7, 573.2, 691.9, 838.2, 929.9, 970.6, , , , , , , , , , , , , , , , , , , , , , , , , , , P3a 7.9, 4.0, , 167.5, 183.5, 243.9, 310.1, 365.6, 394.8, 500.0, 796.5, 955.2, 968.4, 983.2, , , , , , , , , , , , , , , , , , , , , , , , P3b 7.8, 4.0, , 213.4, 258.5, 279.0, 322.0, 357.3, 467.5, 519.0, 740.2, 829.4, 944.4, 953.4, 967.0, , , , , , , , , , , , , , , , , , , , , , , P3c 8.1, 3.9, , 203.0, 210.0, 244.6, 289.8, 334.4, 469.3, 475.8, 570.4, 840.5, 931.0, 959.1, , , , , , , , , , , , , , , , , , , , , , , , H 2 O 784.9, 449.6, , , P age
6 Table S2. Enthalpies of reaction IR1 and IR2 (in kj mol -1 ) at different level at 298 K. Reactions CBS-QB3 CBS-APNO G3 G4 W1BD average IR ± 1.82 IR ± 0.64 a Formation enthalpy ΔH f (298.15K) in kj mol 1 : CH 3 C(O)CH 3 = ± ; CH 3 OCH 3 = ± ; CH 3 C(O)ĊH 2 = ± ; CH 3 OH = ± ; ĊH 2 OH = ± Combining with the heat formation of the species in the isodesmic reactions shown in Table S2 which are obtained from literatures, we get the final average heat formation of CH 3 OĊH 2 as 0.16 ± 0.85 kj mol 1. Coordinates of the species obtained at MP2/6 311G(d,p) level: EME EME-RC P age
7 TS TS PC EME P age
8 EME-RC TS2a TS2b P age
9 TS2b TS2c P age
10 TS2c PC2a PC2b P age
11 PC2c IPME IPME-RC P age
12 TS3a Ts3b P age
13 TS3b TS3c TS3c P age
14 TS3d TS3d P age
15 TS3d PC3a PC3b P age
16 PC3c K. B. Wiberg, L. S. Crocker and K. M. Morgan, J. Am. Chem. Soc, 1991, 113, E. Goos, A. Burcat and B. Ruscic. Third Millennium Thermodynamic Database for Combustion and Air-Pollution use with updates from Active Thermochemical Tables, A. M. EI-Nahas, J. W. Bozzelli, J. M. Simmie, M. V. Navarro, G. Black and H. J. Curran, J. Phys. Chem. A, 2006, 110, P age
Supporting Information. A Combined Crossed Molecular Beams and ab Initio Investigation on the Formation of Vinylsulfidoboron (C 2 H
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2014 Supporting Information for A Combined Crossed Molecular Beams and ab Initio Investigation
Διαβάστε περισσότεραMean bond enthalpy Standard enthalpy of formation Bond N H N N N N H O O O
Q1. (a) Explain the meaning of the terms mean bond enthalpy and standard enthalpy of formation. Mean bond enthalpy... Standard enthalpy of formation... (5) (b) Some mean bond enthalpies are given below.
Διαβάστε περισσότερα2. Chemical Thermodynamics and Energetics - I
. Chemical Thermodynamics and Energetics - I 1. Given : Initial Volume ( = 5L dm 3 Final Volume (V = 10L dm 3 ext = 304 cm of Hg Work done W = ext V ext = 304 cm of Hg = 304 atm [... 76cm of Hg = 1 atm]
Διαβάστε περισσότεραSupporting Information for: electron ligands: Complex formation, oxidation and
Supporting Information for: The diverse reactions of PhI(OTf) 2 with common 2- electron ligands: Complex formation, oxidation and oxidative coupling Thomas P. Pell, Shannon A. Couchman, Sara Ibrahim, David
Διαβάστε περισσότεραManuscript submitted to the Journal of the American Society for Mass Spectrometry, September 2011.
The Early Life of a Peptide Cation-Radical. Ground and Excited-State Trajectories of Electron-Based Peptide Dissociations During the First 330 Femtoseconds Christopher L. Moss, Wenkel Liang, Xiaosong Li,*
Διαβάστε περισσότεραFigure 1 T / K Explain, in terms of molecules, why the first part of the graph in Figure 1 is a line that slopes up from the origin.
Q1.(a) Figure 1 shows how the entropy of a molecular substance X varies with temperature. Figure 1 T / K (i) Explain, in terms of molecules, why the entropy is zero when the temperature is zero Kelvin.
Διαβάστε περισσότεραAn experimental and theoretical study of the gas phase kinetics of atomic chlorine reactions with CH 3 NH 2, (CH 3 ) 2 NH, and (CH 3 ) 3 N
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2015 An experimental and theoretical study of the gas phase kinetics of atomic chlorine
Διαβάστε περισσότεραDuPont Suva. DuPont. Thermodynamic Properties of. Refrigerant (R-410A) Technical Information. refrigerants T-410A ENG
Technical Information T-410A ENG DuPont Suva refrigerants Thermodynamic Properties of DuPont Suva 410A Refrigerant (R-410A) The DuPont Oval Logo, The miracles of science, and Suva, are trademarks or registered
Διαβάστε περισσότεραElectronic Supplementary Information (ESI)
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2016 Electronic Supplementary Information (ESI) CPh 3 as a functional group in P-heterocyclic
Διαβάστε περισσότεραElectronic Supplementary Information:
Electronic Supplementary Information: 2 6 5 7 2 N S 3 9 6 7 5 2 S N 3 9 Scheme S. Atom numbering for thione and thiol tautomers of thioacetamide 3 0.6 0. absorbance 0.2 0.0 0.5 0.0 0.05 0.00 N 2 Ar km/mol
Διαβάστε περισσότεραof the methanol-dimethylamine complex
Electronic Supplementary Information for: Fundamental and overtone virational spectroscopy, enthalpy of hydrogen ond formation and equilirium constant determination of the methanol-dimethylamine complex
Διαβάστε περισσότεραEnthalpy data for the reacting species are given in the table below. The activation energy decreases when the temperature is increased.
Q1.This question is about the reaction given below. O(g) + H 2O(g) O 2(g) + H 2(g) Enthalpy data for the reacting species are given in the table below. Substance O(g) H 2O(g) O 2(g) H 2(g) ΔH / kj mol
Διαβάστε περισσότεραTechnical Information T-9100 SI. Suva. refrigerants. Thermodynamic Properties of. Suva Refrigerant [R-410A (50/50)]
d Suva refrigerants Technical Information T-9100SI Thermodynamic Properties of Suva 9100 Refrigerant [R-410A (50/50)] Thermodynamic Properties of Suva 9100 Refrigerant SI Units New tables of the thermodynamic
Διαβάστε περισσότεραDuPont Suva 95 Refrigerant
Technical Information T-95 SI DuPont Suva refrigerants Thermodynamic Properties of DuPont Suva 95 Refrigerant (R-508B) The DuPont Oval Logo, The miracles of science, and Suva, are trademarks or registered
Διαβάστε περισσότεραDipole-Guided Electron Capture Causes Abnormal Dissociations of Phosphorylated Pentapeptides
Supplementary Material for Dipole-Guided Electron Capture Causes Abnormal Dissociations of Phosphorylated Pentapeptides Christopher L. Moss, a Thomas W. Chung, a Jean A. Wyer, b Steen Brøndsted Nielsen,
Διαβάστε περισσότεραSupporting Information To. Microhydration of caesium compounds: Journal of Molecular Modeling
Supporting Information To Microhydration of caesium compounds: Cs, CsOH, CsI and Cs 2 I 2 complexes with one to three H 2 O molecules of nuclear safety interest Journal of Molecular Modeling Mária Sudolská
Διαβάστε περισσότεραDuPont Suva 95 Refrigerant
Technical Information T-95 ENG DuPont Suva refrigerants Thermodynamic Properties of DuPont Suva 95 Refrigerant (R-508B) The DuPont Oval Logo, The miracles of science, and Suva, are trademarks or registered
Διαβάστε περισσότεραJanuary 22, University of Minnesota, Minneapolis, Minnesota , USA
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 S-1 ELECTRONIC SUPPLEMENTARY INFORMATION January 22, 2017 Reaction of SO 2 with
Διαβάστε περισσότεραEngineering Tunable Single and Dual Optical. Emission from Ru(II)-Polypyridyl Complexes. Through Excited State Design
Engineering Tunable Single and Dual Optical Emission from Ru(II)-Polypyridyl Complexes Through Excited State Design Supplementary Information Julia Romanova 1, Yousif Sadik 1, M. R. Ranga Prabhath 1,,
Διαβάστε περισσότεραSUPPORTING INFORMATION. J. Padmanabhan Vivek a, Neil Berry a, Georgios Papageorgiou b, Richard J. Nichols a, Laurence J.
SUPPORTING INFORMATION Mechanistic Insight into the Superoxide Induced Ring Opening in Propylene Carbonate Based Electrolytes using in situ Surface- Enhanced Infrared Spectroscopy J. Padmanabhan Vivek
Διαβάστε περισσότεραSupplementary Materials for. Kinetic and Computational Studies on Pd(I) Dimer- Mediated Halogen Exchange of Aryl Iodides
Supplementary Materials for Kinetic and Computational Studies on Pd(I) Dimer- Mediated Halogen Exchange of Aryl Iodides Indrek Kalvet, a Karl J. Bonney, a and Franziska Schoenebeck a * a Institute of Organic
Διαβάστε περισσότεραElectronic Supplementary Information
Electronic Supplementary Information The preferred all-gauche conformations in 3-fluoro-1,2-propanediol Laize A. F. Andrade, a Josué M. Silla, a Claudimar J. Duarte, b Roberto Rittner, b Matheus P. Freitas*,a
Διαβάστε περισσότεραSupporting Information: Expanding the Armory: Predicting and Tuning Covalent Warhead. Reactivity.
Supporting Information: Expanding the Armory: Predicting and Tuning Covalent Warhead Reactivity. Richard Lonsdale, Jonathan Burgess, Nicola Colclough, Nichola Davies, Eva M. Lenz, Alexandra L. Orton and
Διαβάστε περισσότεραCH 3 CH 2 COOCH 2 CH 2 CH 3 + H 2 O
Q1.An experiment was carried out to determine the equilibrium constant, K c, for the following reaction. CH 3 CH 2 COOH + CH 3 CH 2 CH 2 OH CH 3 CH 2 COOCH 2 CH 2 CH 3 + H 2 O A student added measured
Διαβάστε περισσότεραElectronic Supplementary Information
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 Electronic Supplementary Information to the paper Theoretical Insights into the Separation
Διαβάστε περισσότεραD-Glucosamine-derived copper catalyst for Ullmann-type C- N coupling reaction: theoretical and experimental study
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 D-Glucosamine-derived copper catalyst for Ullmann-type C- N coupling reaction: theoretical
Διαβάστε περισσότεραMild Aliphatic and Benzylic hydrocarbon C H Bond Chlorination Using Trichloroisocyanuric Acid (TCCA)
Mild Aliphatic and Benzylic hydrocarbon C H Bond Chlorination Using Trichloroisocyanuric Acid (TCCA) Sascha H. Combe, Abolfazl Hosseini, Alejandro Parra, # and Peter R. Schreiner*, Institute of Organic
Διαβάστε περισσότεραSupporting Information
Supporting Information Chloroyttrium 2-(1-(arylimino)alkyl)quinolin-8-olate Complexes: Synthesis, Characterization, and Catalysis of the Ring-Opening Polymerization (ROP) of ε- Caprolactone (ε-cl) Wenjuan
Διαβάστε περισσότεραThe Free Internet Journal for Organic Chemistry
The Free Internet Journal for Organic Chemistry Paper Archive for Organic Chemistry Arkivoc 2018, part iii, S1-S6 Synthesis of dihydropyranones and dihydropyrano[2,3- d][1,3]dioxine-diones by cyclization
Διαβάστε περισσότερα* To whom correspondence should be addressed.
SUPPORTING INFORMATION Computational design of a pincer phosphinito vanadium ((OPO)V) propane monoxygenation homogeneous catalyst based on the reduction-coupled oxo activation (ROA) mechanism Ross Fu,
Διαβάστε περισσότεραThe table shows some standard enthalpy of formation data.
Q1.Vanadium is an important metal. Ferrovanadium, an alloy of iron and vanadium, is used to make a strong type of vanadium-steel. Pure vanadium is used in nuclear reactors. (a) The table shows some standard
Διαβάστε περισσότερα, are amongst the easiest enthalpy changes to determine directly.... [2]
1 Enthalpy changes of combustion, Δ c, are amongst the easiest enthalpy changes to determine directly. (a) Define the term enthalpy change of combustion.. [2] (b) A student carried out an experiment to
Διαβάστε περισσότεραElectronic Supplementary Information DFT Characterization on the Mechanism of Water Splitting Catalyzed by Single-Ru-substituted Polyoxometalates
Electronic Supplementary Information DFT Characterization on the Mechanism of Water Splitting Catalyzed by Single-Ru-substituted Polyoxometalates Zhong-Ling Lang, Guo-Chun Yang, Na-Na Ma, Shi-Zheng Wen,
Διαβάστε περισσότεραNitric oxide (NO) reactivity studies on mononuclear Iron(II) complexes supported by a tetradentate Schiff base Ligand
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 Nitric oxide (NO) reactivity studies on mononuclear Iron(II) complexes supported by a tetradentate
Διαβάστε περισσότεραSUPPLEMENTARY INFORMATION
Capture of Elusive Hydroxymethylene and its Fast Disappearance through Tunnelling Peter R. Schreiner a, Hans Peter Reisenauer a, Frank Pickard b, Andrew C. Simmonett b, Wesley D. Allen b, Edit Mátyus c
Διαβάστε περισσότεραLewis Acid Catalyzed Propargylation of Arenes with O-Propargyl Trichloroacetimidate: Synthesis of 1,3-Diarylpropynes
Supporting Information for Lewis Acid Catalyzed Propargylation of Arenes with O-Propargyl Trichloroacetimidate: Synthesis of 1,3-Diarylpropynes Changkun Li and Jianbo Wang* Beijing National Laboratory
Διαβάστε περισσότεραCarbohydrates in the gas phase: conformational preference of D-ribose and 2-deoxy-D-ribose
New J. Chem ELECTRONIC SUPPLEMENTARY INFORMATION Carbohydrates in the gas phase: conformational preference of D-ribose and 2-deoxy-D-ribose Luis Miguel Azofra,*, María Mar Quesada-Moreno, Ibon Alkorta,
Διαβάστε περισσότεραStructural Expression of Exo-Anomeric Effect
Supporting Information for Structural Expression of Exo-Anomeric Effect Elena R. Alonso, Isabel Peña, Carlos Cabezas, and José L. Alonso* Contents Table S1: Transition frequencies of conformer cc-β- 4
Διαβάστε περισσότεραSupporting Information
Supporting Information Lewis acid catalyzed ring-opening reactions of methylenecyclopropanes with diphenylphosphine oxide in the presence of sulfur or selenium Min Shi,* Min Jiang and Le-Ping Liu State
Διαβάστε περισσότεραEnthalpy and Entropy
F35 Equilibria, Energetics & Elements Enthalpy and Entropy 1. A Born Haber cycle for the formation of calcium sulphide is shown below. The cycle includes enthalpy changes for all Steps except Step F. (The
Διαβάστε περισσότερα10-π-electron arenes à la carte: Structure. Sr, Ba; n = 6-8) complexes
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2016 Supporting information 10-π-electron arenes à la carte: Structure and Bonding of
Διαβάστε περισσότεραSupporting Information
Supporting Information rigin of the Regio- and Stereoselectivity of Allylic Substitution of rganocopper Reagents Naohiko Yoshikai, Song-Lin Zhang, and Eiichi Nakamura* Department of Chemistry, The University
Διαβάστε περισσότεραElectronic Supporting Information
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2018 Electronic Supporting Information robing steric influences on electrophilic phosphonium
Διαβάστε περισσότεραSite-Selective Suzuki-Miyaura Cross-Coupling Reactions of 2,3,4,5-Tetrabromofuran
1 Site-Selective Suzuki-Miyaura Cross-Coupling Reactions of 2,3,4,5-Tetrabromofuran Munawar Hussain, a Rasheed Ahmad Khera, a Nguyen Thai Hung, a Peter Langer* a,b a Institut für Chemie, Universität Rostock,
Διαβάστε περισσότεραSupplementary Information
Oxathiirane Peter R. Schreiner, a * Hans Peter Reisenauer, a Jaroslaw Romanski, b and Grzegorz Mloston b * a Institute of Organic Chemistry, Justus-Liebig University, Heinrich-Buff-Ring 58, 35392 Giessen,
Διαβάστε περισσότεραSynthesis of Imines from Amines in Aliphatic Alcohols on Pd/ZrO 2 Catalyst at Ambient Conditions
This journal is The Royal Society of Chemistry 213 Synthesis of Imines from Amines in Aliphatic Alcohols on Pd/ZrO 2 Catalyst at Ambient Conditions Wenjing Cui, a Bao Zhaorigetu,* a Meilin Jia, a and Wulan
Διαβάστε περισσότεραThe Role of Imidoselenium(II) Chlorides in the Formation of Cyclic Selenium
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 The Role of Imidoselenium(II) Chlorides in the Formation of Cyclic Selenium Imides via
Διαβάστε περισσότεραButadiene as a Ligand in Open Sandwich Compounds
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Butadiene as a Ligand in Open Sandwich Compounds Qunchao Fan, a Jia Fu, a Huidong
Διαβάστε περισσότεραSupporting Information
Supporting Information for Solving the Density Functional Conundrum: Elimination of Systematic Errors to Derive Accurate Reaction Enthalpies of Complex rganic Reactions Arkajyoti Sengupta and Krishnan
Διαβάστε περισσότεραUDZ Swirl diffuser. Product facts. Quick-selection. Swirl diffuser UDZ. Product code example:
UDZ Swirl diffuser Swirl diffuser UDZ, which is intended for installation in a ventilation duct, can be used in premises with a large volume, for example factory premises, storage areas, superstores, halls,
Διαβάστε περισσότεραElectronic Supplementary Information
Electronic Supplementary Information Unprecedented Carbon-Carbon Bond Cleavage in Nucleophilic Aziridine Ring Opening Reaction, Efficient Ring Transformation of Aziridines to Imidazolidin-4-ones Jin-Yuan
Διαβάστε περισσότεραElectronic Supplementary Information
Electronic Supplementary Information Peter BOTSCHWINA* and Rainer OSWALD Institut für Physikalische Chemie, Universität Göttingen, Tammannstrasse 6, 37077 Göttingen, Germany Otto DOPFER Institut für Optik
Διαβάστε περισσότεραSupporting Information. Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2006
Supporting Information Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2006 Supporting information Chiral Thiourea-Based Bifunctional Organocatalysts in the Asymmetric Nitro- Michael Addition:
Διαβάστε περισσότεραELECTRONIC SUPPORTING INFORMATION
ELECTRONIC SUPPORTING INFORMATION Spectroscopic signatures of the carbon buckyonions C 60 @C 180 and C 60 @C 240 : a dispersion-corrected DFT study. Girolamo Casella, a Alessandro Bagno a and Giacomo Saielli*
Διαβάστε περισσότεραEur. J. Inorg. Chem WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, 2007 ISSN SUPPORTING INFORMATION
Eur. J. Inorg. Chem. 2007 WILEY-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2007 ISSN 1434 1948 SUPPORTING INFORMATION Title: Synthesis of Cyclic Carbonates from Atmospheric Pressure Carbon Dioxide Using
Διαβάστε περισσότεραCopper-Catalyzed Oxidative Dehydrogenative N-N Bond. Formation for the Synthesis of N,N -Diarylindazol-3-ones
Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers. This journal is the Partner Organisations 2016 Supporting information Copper-Catalyzed Oxidative Dehydrogenative - Bond Formation
Διαβάστε περισσότεραSupporting Information. Crown Ether Complexes of Actinyls: A Computational Assessment of
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Supporting Information Crown Ether Complexes of Actinyls: A Computational Assessment
Διαβάστε περισσότεραPhys460.nb Solution for the t-dependent Schrodinger s equation How did we find the solution? (not required)
Phys460.nb 81 ψ n (t) is still the (same) eigenstate of H But for tdependent H. The answer is NO. 5.5.5. Solution for the tdependent Schrodinger s equation If we assume that at time t 0, the electron starts
Διαβάστε περισσότεραHeterobimetallic Pd-Sn Catalysis: Michael Addition. Reaction with C-, N-, O-, S- Nucleophiles and In-situ. Diagnostics
Supporting Information (SI) Heterobimetallic Pd-Sn Catalysis: Michael Addition Reaction with C-, N-, -, S- Nucleophiles and In-situ Diagnostics Debjit Das, a Sanjay Pratihar a,b and Sujit Roy c * a rganometallics
Διαβάστε περισσότεραΥΠΕΥΘΥΝΟΣ ΚΑΘΗΓΗΤΗΣ: ΜΟΥΣΙΟΠΟΥΛΟΣ ΝΙΚΟΛΑΟΣ ΑΡΜΟΔΙΟΙ ΠΑΡΑΚΟΛΟΥΘΗΣΗΣ: ΦΡΑΓΚΟΥ ΕΥΑΓΓΕΛΙΑ, ΝΤΟΥΡΟΣ ΙΩΑΝΝΗΣ
ΑΡΙΣΤΟΤΕΛΕΙΟ ΠΑΝΕΠΙΣΤΗΜΙΟ ΘΕΣΣΑΛΟΝΙΚΗΣ ΤΜΗΜΑ ΜΗΧΑΝΟΛΟΓΩΝ ΜΗΧΑΝΙΚΩΝ ΕΝΕΡΓΕΙΑΚΟΣ ΤΟΜΕΑΣ ΕΡΓΑΣΤΗΡΙΟ ΜΕΤΑΔΟΣΗΣ ΘΕΡΜΟΤΗΤΑΣ & ΠΕΡΙΒΑΛΛΟΝΤΙΚΗΣ ΜΗΧΑΝΙΚΗΣ ΔΙΠΛΩΜΑΤΙΚΗ ΕΡΓΑΣΙΑ ΑΠΟΤΙΜΗΣΗ ΕΚΠΟΜΠΩΝ ΣΩΜΑΤΙΔΙΑΚΩΝ ΡΥΠΩΝ
Διαβάστε περισσότεραIodine-catalyzed synthesis of sulfur-bridged enaminones and chromones via double C(sp 2 )-H thiolation
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2017 Iodine-catalyzed synthesis of sulfur-bridged enaminones and chromones via
Διαβάστε περισσότεραHydrogen Sorption Efficiency of Titanium Decorated Calix[4]pyrroles
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 Hydrogen Sorption Efficiency of Titanium Decorated Calix[4]pyrroles Sandeep Kumar,
Διαβάστε περισσότεραComputational Evaluation of Sulfonyl Radical as a Universal Leaving Group for SUPPORTING INFORMATION
Computational Evaluation of Sulfonyl Radical as a Universal Leaving Group for RAFT Polymerisation Ganna Gryn ova, a Tamaz Guliashvili, b* Krzysztof Matyjaszewski c and Michelle L. Coote a1 a ARC Centre
Διαβάστε περισσότεραREDOX (2) pe as a master variable. C. P. Huang University of Delaware CIEG 632
REDOX (2) pe as a master variable C. P. Huang University of Delaware CIEG 632 1 8.0 pe as a Master Variable E O,R = E o O,R 2. 303RT log n R O E O, R = E o O, R + 2. 303RT n O log R E R, O = E o R, O 2.
Διαβάστε περισσότεραEntropic contribution of elongation factor P to proline. positioning at the catalytic center of the ribosome
S1 Supplementary Data for Entropic contribution of elongation factor P to proline positioning at the catalytic center of the ribosome Lili K. Doerfel, Ingo Wohlgemuth, Vladimir Kubyshkin, Agata L. Starosta,
Διαβάστε περισσότεραSupporting Information. Asymmetric Binary-acid Catalysis with Chiral. Phosphoric Acid and MgF 2 : Catalytic
Supporting Information Asymmetric Binary-acid Catalysis with Chiral Phosphoric Acid and MgF 2 : Catalytic Enantioselective Friedel-Crafts Reactions of β,γ- Unsaturated-α-Ketoesters Jian Lv, Xin Li, Long
Διαβάστε περισσότεραSupporting Information. Experimental section
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2014 Supporting Information Experimental section General. Proton nuclear magnetic resonance ( 1
Διαβάστε περισσότεραVBA Microsoft Excel. J. Comput. Chem. Jpn., Vol. 5, No. 1, pp (2006)
J. Comput. Chem. Jpn., Vol. 5, No. 1, pp. 29 38 (2006) Microsoft Excel, 184-8588 2-24-16 e-mail: yosimura@cc.tuat.ac.jp (Received: July 28, 2005; Accepted for publication: October 24, 2005; Published on
Διαβάστε περισσότεραAquinas College. Edexcel Mathematical formulae and statistics tables DO NOT WRITE ON THIS BOOKLET
Aquinas College Edexcel Mathematical formulae and statistics tables DO NOT WRITE ON THIS BOOKLET Pearson Edexcel Level 3 Advanced Subsidiary and Advanced GCE in Mathematics and Further Mathematics Mathematical
Διαβάστε περισσότεραElectronic Supplementary Information
Electronic Supplementary Material (ESI) for Polymer hemistry This journal is The Royal Society of hemistry 2011 Phosphoric and Phosphoramidic Acids as Bifunctional atalysts for the Ring-pening Polymerization
Διαβάστε περισσότεραSupporting Information
Supporting Information Montmorillonite KSF-Catalyzed One-pot, Three-component, Aza-Diels- Alder Reactions of Methylenecyclopropanes With Arylaldehydes and Aromatic Amines Li-Xiong Shao and Min Shi* General
Διαβάστε περισσότερα任秉雄 王崇臣 ENVIRONMENTAL CHEMISTRY. 744 t 50% 10% 20% 1 mg L t S. SHZ-82 Spectrum-100 C 16 H 18 N 3 SCl 3H 2 O
32 8 2013 8 ENVIRONMENTAL CHEMISTRY Vol 32 No 8 August 2013 DOI 10 7524 /j issn 0254-6108 2013 08 019 * 张 1 佳 2 任秉雄 王 3 鹏 1,3** 王崇臣 1 100044 2 100037 3 100044 298 303 308 313 318K Langmuir Freundlich Dubinin-Radushkevish
Διαβάστε περισσότεραDFT Kinetic Study of the Pyrolysis Mechanism of Toluene Used for Carbon Matrix
2001 59 1, 17 21 ACTA CHIMICA SINICA Vol 59, 2001 No 1, 17 21 a,d Ξ a b b a a ( a b 710069) c d ( c 100083) ( d 710072) UB3LYP/ 3-21G 3 5 298 1 223 K : 963 K, 0 = 402 27 kj/ mol ; 963 K 1 223 K, E 0 =
Διαβάστε περισσότεραHomework 3 Solutions
Homework 3 Solutions Igor Yanovsky (Math 151A TA) Problem 1: Compute the absolute error and relative error in approximations of p by p. (Use calculator!) a) p π, p 22/7; b) p π, p 3.141. Solution: For
Διαβάστε περισσότεραPatrycja Miszczyk, Dorota Wieczorek, Joanna Gałęzowska, Błażej Dziuk, Joanna Wietrzyk and Ewa Chmielewska. 1. Spectroscopic Data.
; doi:10.3390/molecules22020254 S1 of S23 Supplementary Materials: Reaction of 3-Amino-1,2,4-Triazole with Diethyl Phosphite and Triethyl Orthoformate: Acid-Base Properties and Antiosteoporotic Activities
Διαβάστε περισσότεραSupplementary Information
Supplementary Information Natural Organic Acid as Green Catalyst for Xanthenones Synthesis: Methodology, Mechanism and Calcium Channel Blocking Activity Bruna S. Terra, a Aura M. B. Osorio, a Aline de
Διαβάστε περισσότεραElectronic Supplementary Information
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2017 Electronic Supplementary Information Hydrolysis of cis- and transplatin: structure and reactivity
Διαβάστε περισσότεραAluminium triflate as a Lewis acid catalyst for the ring opening of epoxides in alcohols
Aluminium triflate as a Lewis acid catalyst for the ring opening of epoxides in alcohols D. Bradley G. Williams* and Michelle Lawton a Department of Chemistry, University of Johannesburg, P.O. Box 524,
Διαβάστε περισσότεραΔρ Μιχάλης Ιερείδης Γ.Γ. CYMEPA
Δρ Μιχάλης Ιερείδης Γ.Γ. CYMEPA CYMEPA Cyprus Marine Environment Protection Association Αυτόνομος μη-κυβερνητικός οργανισμός Ιδρύθηκε το 1992 Φιλανθρωπικό Ίδρυμα Μέλος του FEE Περιβαλλοντική Εκπαίδευση
Διαβάστε περισσότεραAvailable online at
J. Serb. Chem. Soc. 76 (12) S1 S5 (2011) Supplementary material SUPPLEMENTARY MATERIAL TO Synthesis of quinoline-attached furan-2(3h)-ones having anti-inflammatory and antibacterial properties with reduced
Διαβάστε περισσότεραProblem Set 9 Solutions. θ + 1. θ 2 + cotθ ( ) sinθ e iφ is an eigenfunction of the ˆ L 2 operator. / θ 2. φ 2. sin 2 θ φ 2. ( ) = e iφ. = e iφ cosθ.
Chemistry 362 Dr Jean M Standard Problem Set 9 Solutions The ˆ L 2 operator is defined as Verify that the angular wavefunction Y θ,φ) Also verify that the eigenvalue is given by 2! 2 & L ˆ 2! 2 2 θ 2 +
Διαβάστε περισσότεραElectronic structure and spectroscopy of HBr and HBr +
Electronic structure and spectroscopy of HBr and HBr + Gabriel J. Vázquez 1 H. P. Liebermann 2 H. Lefebvre Brion 3 1 Universidad Nacional Autónoma de México Cuernavaca México 2 Universität Wuppertal Wuppertal
Διαβάστε περισσότεραFree Radical Initiated Coupling Reaction of Alcohols and. Alkynes: not C-O but C-C Bond Formation. Context. General information 2. Typical procedure 2
Free Radical Initiated Coupling Reaction of Alcohols and Alkynes: not C-O but C-C Bond Formation Zhongquan Liu,* Liang Sun, Jianguo Wang, Jie Han, Yankai Zhao, Bo Zhou Institute of Organic Chemistry, Gannan
Διαβάστε περισσότεραSupporting Information for. Department of Chemistry, Vanderbilt University, Nashville, TN 37235
Supporting Information for Functional Group Transformations in Derivatives of 1,4-Dihydrobenzo[1,2,4]triazinyl Radical Agnieszka Bodzioch, a, Minyan Zheng, a Piotr Kaszyński, a,b * Greta Utecht a a Organic
Διαβάστε περισσότεραSecond Order RLC Filters
ECEN 60 Circuits/Electronics Spring 007-0-07 P. Mathys Second Order RLC Filters RLC Lowpass Filter A passive RLC lowpass filter (LPF) circuit is shown in the following schematic. R L C v O (t) Using phasor
Διαβάστε περισσότεραSolvent effects on structures and vibrations of zwitterionic dipeptides: L-diglycine and L-dialanine
Solvent effects on structures and vibrations of zwitterionic dipeptides: L-diglycine and L-dialanine S.J. KOYAMBO-KONZAPA a, A. MINGUIRBARA b, M. NSANGOU c, a Centre for Atomic, Molecular physics and Quantum
Διαβάστε περισσότεραElectronic Supplementary Information
Electronic Supplementary Information NbCl 3 -catalyzed [2+2+2] intermolecular cycloaddition of alkynes and alkenes to 1,3-cyclohexadiene derivatives Yasushi Obora,* Keisuke Takeshita and Yasutaka Ishii*
Διαβάστε περισσότεραA facile and general route to 3-((trifluoromethyl)thio)benzofurans and 3-((trifluoromethyl)thio)benzothiophenes
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2014 A facile and general route to 3-((trifluoromethyl)thio)benzofurans and 3-((trifluoromethyl)thio)benzothiophenes
Διαβάστε περισσότεραSupplementary Figure S1. Single X-ray structure 3a at probability ellipsoids of 20%.
Supplementary Figure S1. Single X-ray structure 3a at probability ellipsoids of 20%. S1 Supplementary Figure S2. Single X-ray structure 5a at probability ellipsoids of 20%. S2 H 15 Ph Ac Ac I AcH Ph Ac
Διαβάστε περισσότερα1 s.e. 1 s.e. 1 s.e. 1 s.e. 1 s.e. 1 s.e.
Correlation U O/ Age (Ma) Age (Ma) Age (Ma) Age (Ma) Age (Ma) Age (Ma) 206Pb*/ 206Pb*/ 207Pb*/ 207Pb*/ 207Pb*/ 207Pb*/ of Concordia U U Th/ 206Pb/ 206Pb/ 207Pb/ 207Pb/ 207Pb/ 207Pb/ 238U 238U 235U 235U
Διαβάστε περισσότεραStudies on the Binding Mechanism of Several Antibiotics and Human Serum Albumin
2005 63 Vol. 63, 2005 23, 2169 2173 ACTA CHIMICA SINICA No. 23, 2169 2173 a,b a a a *,a ( a 130012) ( b 133002), 26 K A 1.98 10 4, 1.01 10 3, 1.38 10 3, 5.97 10 4 7.15 10 4 L mol 1, n 1.16, 0.86, 1.19,
Διαβάστε περισσότεραSupporting information. An unusual bifunctional Tb-MOF for highly sensing of Ba 2+ ions and remarkable selectivities of CO 2 /N 2 and CO 2 /CH 4
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A. This journal is The Royal Society of Chemistry 2015 Supporting information An unusual bifunctional Tb-MOF for highly sensing
Διαβάστε περισσότεραSupporting Information
Supporting Information for AgOTf-catalyzed one-pot reactions of 2-alkynylbenzaldoximes with α,β-unsaturated carbonyl compounds Qiuping Ding 1, Dan Wang 1, Puying Luo* 2, Meiling Liu 1, Shouzhi Pu* 3 and
Διαβάστε περισσότεραSynthesis, structural studies and stability of the model, cysteine containing DNA-protein cross-links
Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017 ELECTRONIC SUPPLEMENTARY INFORMATION
Διαβάστε περισσότερα4.6 Autoregressive Moving Average Model ARMA(1,1)
84 CHAPTER 4. STATIONARY TS MODELS 4.6 Autoregressive Moving Average Model ARMA(,) This section is an introduction to a wide class of models ARMA(p,q) which we will consider in more detail later in this
Διαβάστε περισσότερα2.1. Η χηµική ενέργεια οφείλεται:
ΕΝΕΡΓΕΙΑΚΕΣ ΜΕΤΑΒΟΛΕΣ ΚΑΙ ΧΗΜΙΚΕΣ ΑΝΤΙ ΡΑΣΕΙΣ 2.1 Μεταβολή ενέργειας κατά τις χηµικές µεταβολές Ενδόθερµες - εξώθερµες αντιδράσεις Θερµότητα αντίδρασης - ενθαλπία Η χηµική ενέργεια 1.Τι ονοµάζουµε χηµική
Διαβάστε περισσότεραphase: synthesis of biaryls, terphenyls and polyaryls
Supporting Information for Studies on Pd/NiFe 2 O 4 catalyzed ligand-free Suzuki reaction in aqueous phase: synthesis of biaryls, terphenyls and polyaryls Sanjay R. Borhade and Suresh B. Waghmode* Address:
Διαβάστε περισσότεραTable of Contents 1 Supplementary Data MCD
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Supporting Information for Magnetic circular dichroism and density functional theory
Διαβάστε περισσότεραSupporting Information. DFT Study of Pd(0)-Promoted Intermolecular C H Amination with. O-Benzoyl Hydroxylamines. List of Contents
Supporting Information DFT Study of Pd(0)-Promoted Intermolecular C H Amination with O-Benzoyl Hydroxylamines Yunfei Zhou and Xiaoguang Bao* College of Chemistry, Chemical Engineering and Materials Science,
Διαβάστε περισσότεραCHAPTER 25 SOLVING EQUATIONS BY ITERATIVE METHODS
CHAPTER 5 SOLVING EQUATIONS BY ITERATIVE METHODS EXERCISE 104 Page 8 1. Find the positive root of the equation x + 3x 5 = 0, correct to 3 significant figures, using the method of bisection. Let f(x) =
Διαβάστε περισσότερα