H Chemical Shifts in Organic Compounds / 13. C Chemical Shifts in Organic Compounds

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1 AMIX AutoDROP AutoPac AVANE BioSpec linscan omplete Molecular onfidence ryoprobe DIE ELEXSYS EMXmicro EMXplus e-scan FlexLine ION NMR IntraGate JuiceScreener LINUX MDL Metabolic Profiler Molecular Sophe Oracle ParaVision PatternJet PharmaScan PremiumX SampleJet SampleTrack SFG Profiling SpecJet SuperL-FT SuperQ-FT SuperS-FT SuperX-FT Syngo TeraFlex TopSpin TriGamma UltraShield UltraStabelized WIN-AQ WINDOWS NT WINDOWS 2000 Xenon Xepr NMR 02-4 NMR Frequencies vs. Bruker Field Strengths sorted by increasing atomic number 05-7 NMR Frequencies vs. Bruker Field Strengths sorted with trademark decreasing of Bruker Larmor frequency trademark of Bruker NMR Properties of Selected Isotopes trademark of Bruker trademark of Bruker 14 Isotopes sorted according to spin and reg. trademark of Bruker nucleon numbers reg. trademark of Bruker 15 Properties of Selected Deuterated Solvents for NMR 16 1 hemical Shifts in Organic ompounds / 13 hemical Shifts in Organic ompounds N hemical Shifts in Organic ompounds / 11 B hemical Shifts O hemical Shifts / 29 Si hemical Shifts Al hemical Shifts / MRI Abbreviations and Acronyms 20 Additivity Parameters for 13 hemical Shifts, Some Representative 19 F and 31 P hemical Shifts Various NMR Tables Abbreviations and Acronyms Used in Magnetic Resonance 31/32 Symbols for NMR and Related Quantities 33/34 1 hemical Shifts for ommon ontaminants in Deuterated Solvents 13 34/35 hemical Shifts for ommon ontaminants in Deuterated Solvents NMR Formulae trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker reg. trademark of Linus Torvalds reg. trademark of MDL Information Systems Inc. trademark of Bruker trademark of Bruker reg. trademark of Oracle orp reg. trademark of Bruker trademark of Bruker reg. trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker reg. trademark of Siemens trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker trademark of Bruker reg. trademark of Microsoft reg. trademark of Microsoft trademark of Bruker trademark of Bruker X-ray Diffractometry Tables EPR/ENDOR IR Spectroscopy 54 onversion Table for Transmittance and Absorbance Units / Near-Infrared Table 55 onversion Table for Energy and Wavelength Units 56/57 IR Spectroscopy and Raman Tables 58 Vibrational Spectroscopy 59 IR Window Materials 60/61 Infrared Tables apex-ultra autoflex III smartbeam ompass OpenAccess esquire6000 GENOLINK T Tultra ETD Discovery System Tultra LIFT MALDI BioTyper MALDI Molecular Imager maxis microflex LT microtof microtof-q PAN PROTEINEER SmartFormula ultraflex III WARP-L D8 DIFFRA Mass Spectrometry Exact Masses of the Isotopes 66/67 Solid-Phase Peptide Synthesis 68/69 Molecular Weights of Amino Acid Residues 70/71 Amino Acid alculator Table 72 Matrices / Bruker Matrix Selection Guide 73 Peptide Fragmentation 74/75 Relative Isotopic Abundance Table 76 Molecular Weights reg. trademark of Bruker Daltonics reg. trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik trademark of Bruker Daltonik hemical Tables Important Abbreviations and Acronyms 79 oncentration Units for Solutions 80/81 Acronyms and Abbreviations in Quantum hemistry and Molecular Modeling 82/83 IUPA Periodic Table of Elements 84/85 Properties of Selected trademark Nondeuterated of Bruker AXS Solvents trademark of Bruker AXS 85 Electronegativities according to Pauling Physical Tables 86 Fundamental Physical onstants (ODATA 2010) SI Unit System (Système International) 90/91 SI Values of US and Imperial Measures 92 onversion Factors 93 olour, Wave Length, Frequency, Wave Number and Energy of Light / Density of Water / Viscosity of Water 94 Viscosities of Various Liquids / Self-Diffusion oefficients D of Various Liquids at 25 / Temperature Dependence of the Self-Diffusion oefficient D of Water ( 2O) 95/96 International Dialing odes / World Time Zones 129

2 NMR Frequency Tables NMR Frequencies vs. Bruker Field Strengths sorted by increasing atomic number Isotope Spin Nat. Receptivity Abund. (%) Natural Molar rel. 13 rel. 1 Larmor Frequencies (Mz) vs. Bruker Field Strengths (Tesla) Freq. to 3 decimals are experimental for IUPA Standards; freq. to 2 dec. are calculated from magn. moments / E E E E /2-1.21E e 1/2 1.34E E E Li E E Li 3/ E E Be 3/ E E B E E B 3/ E E / E E N E E N 1/ E E O 5/ E E F 1/ E E Ne 3/ E E Na 3/ E E Mg 5/ E E Al 5/ E E Si 1/ E E P 1/ E E S 3/ E E l 3/ E E l 3/ E E K 3/ E E K 3/ E E a 7/ E E Sc 7/ E E Ti 5/ E E Ti 7/ E E V E E V 7/ E E r 3/ E E Mn 5/ E E Fe 1/ E E o 7/ E E Ni 3/ E E u 3/ E E u 3/ E E Zn 5/ E E Ga 3/ E E Ga 3/ E E

3 NMR Frequency Tables NMR Frequencies vs. Bruker Field Strengths sorted by increasing atomic number Isotope Spin Nat. Receptivity Abund. (%) Natural Molar rel. 13 rel. 1 Larmor Frequencies (Mz) vs. Bruker Field Strengths (Tesla) Freq. to 3 decimals are experimental for IUPA Standards; freq. to 2 dec. are calculated from magn. moments Ge 9/ E E As 3/ E E Se 1/ E E Br 3/ E E Br 3/ E E Kr 9/ E E Rb 5/ E E Rb 3/ E E Sr 9/ E E Y 1/ E E Zr 5/ E E Nb 9/ E E Mo 5/ E E Mo 5/ E E Tc 9/2-3.82E Ru 5/ E E Ru 5/ E E Rh 1/ E E Pd 5/ E E Ag 1/ E E Ag 1/ E E d 1/ E E d 1/ E E In 9/ E E In 9/ E E Sn 1/ E E Sn 1/ E E Sn 1/ E E Sb 5/ E E Sb 7/ E E Te 1/ E E Te 1/ E E I 5/ E E Xe 1/ E E Xe 3/ E E s 7/ E E Ba 3/ E E Ba 3/ E E La E E La 7/ E E Pr 5/ E E

4 NMR Frequency Tables NMR Frequencies vs. Bruker Field Strengths sorted by increasing atomic number Isotope Spin Nat. Receptivity Abund. (%) Natural Molar rel. 13 rel. 1 Larmor Frequencies (Mz) vs. Bruker Field Strengths (Tesla) Freq. to 3 decimals are experimental for IUPA Standards; freq. to 2 dec. are calculated from magn. moments Nd 7/ E E Nd 7/ E E Sm 7/ E E Sm 7/ E E Eu 5/ E E Eu 5/ E E Gd 3/ E E Gd 3/ E E Tb 3/ E E Dy 5/ E E Dy 5/ E E o 7/ E E Er 7/ E E Tm 1/ E E Yb 1/ E E Yb 5/ E E Lu 7/ E E Lu E E f 7/ E E f 9/ E E Ta 7/ E E W 1/ E E Re 5/ E E Re 5/ E E Os 1/ E E Os 3/ E E Ir 3/ E E Ir 3/ E E Pt 1/ E E Au 3/ E E g 1/ E E g 3/ E E Tl 1/ E E Tl 1/ E E Pb 1/ E E Bi 9/ E E Po 1/2-1.44E Pa 3/ E E U 7/ E E

5 NMR Frequency Tables NMR Frequencies vs. Bruker Field Strengths sorted with decreasing Larmor frequency Isotope Spin Nat. Receptivity Abund. (%) Natural Molar rel. 13 rel. 1 Larmor Frequencies (Mz) vs. Bruker Field Strengths (Tesla) Freq. to 3 decimals are experimental for IUPA Standards; freq. to 2 dec. are calculated from magn. moments /2 1.21E / E E F 1/ E E e 1/2 1.34E E E Tl 1/ E E Tl 1/ E E P 1/ E E Li 3/ E E Sn 1/ E E Sn 1/ E E Rb 3/ E E Sn 1/ E E B 3/ E E Te 1/ E E Pr 5/ E E Ga 3/ E E u 3/ E E Xe 1/ E E Br 3/ E E u 3/ E E Na 3/ E E V 7/ E E Te 1/ E E Al 5/ E E / E E Br 3/ E E Eu 5/ E E Mn 5/ E E Nb 9/ E E Po 1/2 1.44E Sc 7/ E E Tb 3/ E E Ga 3/ E E Pa 3/ E E Sb 5/ E E o 7/ E E Re 5/ E E Re 5/ E E Tc 9/2 3.82E d 1/ E E In 9/ E E

6 NMR Frequency Tables NMR Frequencies vs. Bruker Field Strengths sorted with decreasing Larmor frequency Isotope Spin Nat. Receptivity Abund. (%) Natural Molar rel. 13 rel. 1 Larmor Frequencies (Mz) vs. Bruker Field Strengths (Tesla) Freq. to 3 decimals are experimental for IUPA Standards; freq. to 2 dec. are calculated from magn. moments In 9/ E E Pt 1/ E E d 1/ E E o 7/ E E Pb 1/ E E I 5/ E E Si 1/ E E Se 1/ E E g 1/ E E Yb 1/ E E As 3/ E E Bi 9/ E E E E Li E E La 7/ E E Be 3/ E E O 5/ E E La E E s 7/ E E Sb 7/ E E Ta 7/ E E Lu 7/ E E Ba 3/ E E Eu 5/ E E B E E N 1/ E E V E E Ba 3/ E E l 3/ E E Rb 5/ E E Zr 5/ E E Ni 3/ E E Tm 1/ E E Xe 3/ E E l 3/ E E Lu E E Ne 3/ E E Os 3/ E E S 3/ E E N E E a 7/ E E

7 NMR Frequency Tables NMR Frequencies vs. Bruker Field Strengths sorted with decreasing Larmor frequency Isotope Spin Nat. Receptivity Abund. (%) Natural Molar rel. 13 rel. 1 Larmor Frequencies (Mz) vs. Bruker Field Strengths (Tesla) Freq. to 3 decimals are experimental for IUPA Standards; freq. to 2 dec. are calculated from magn. moments Mo 5/ E E g 3/ E E Mo 5/ E E Zn 5/ E E Mg 5/ E E r 3/ E E Ti 7/ E E Ti 5/ E E Nd 7/ E E Ru 5/ E E Y 1/ E E Yb 5/ E E Dy 5/ E E K 3/ E E Ag 1/ E E Ru 5/ E E Pd 5/ E E Sr 9/ E E Sm 7/ E E W 1/ E E f 7/ E E Ag 1/ E E Gd 3/ E E Kr 9/ E E Ge 9/ E E Dy 5/ E E Sm 7/ E E Nd 7/ E E Fe 1/ E E Rh 1/ E E Gd 3/ E E Er 7/ E E K 3/ E E f 9/ E E Os 1/ E E Ir 3/ E E U 7/ E E Ir 3/ E E Au 3/ E E

8 NMR Properties of Selected Isotopes Z = proton number, A = mass number, alf-life where appropriate in years (y), days (d), hours (h), minutes (m); I = spin quantum number; NA = natural abundance (IUPA 2003); µ z = z-component of nuclear magnetic moment in units of the nuclear magneton (µ N ); Q = electric quadrupole moment in units of fm 2 = m 2 (1 fm 2 = 0.01 barns); calc. magnetogyric ratio γ = µ z /h - l. Note: for µ z and Q the experimental uncertainty begins with the last significant digit. Isotope Spin Nat. Abund. Rel. Nucl. Quadrupole Magnetogyric (half-life) 2003 Magn. Mom. Moment Ratio (TIE 2001) (measured) (calc., free atom) Z A Sym Name I NA (%) µ z / µ N Q [fm 2 ] γ [10 7 rad s -1 T -1 ] 0 1 n Neutron 1/ ydrogen 1/ (D) Deuterium (T) Tritium (12.32 y) 1/ e elium 1/ Li Lithium Li Lithium 3/ Be Beryllium 3/ s B Boron s B Boron 3/ s arbon 1/ N Nitrogen s N Nitrogen 1/ O Oxygen 5/ F Fluorine 1/ Ne Neon 3/ s Na Sodium (Natrium) 3/ s Mg Magnesium 5/ s Al Alumin(i)um (7.17E5 y) s Al Alumin(i)um 5/ s Si Silicon 1/ P Phosphorus 1/ S Sulfur 3/ s l hlorine 3/ s l hlorine 3/ s Ar Argon (269 y) 7/ K Potassium (Kalium) 3/ s K Potassium (1.248E9 y) s K Potassium 3/ s a alcium (1.02E5 y) 7/ s a alcium 7/ s Sc Scandium 7/ s Ti Titanium 5/ s Ti Titanium 7/ s V Vanadium (1.4E17 y) s V Vanadium 7/ s r hromium 3/ Mn Manganese (3.74E6 y) 7/ Mn Manganese 5/ Fe Iron, Ferrum 1/ Fe Iron ( d) 3/ o obalt 7/ s o obalt ( d) s Ni Nickel 3/ u opper, uprum 3/ s u opper, uprum 3/ s Zn Zinc 5/ s Ga Gallium 3/ s Ga Gallium 3/ s Ge Germanium 9/ s As Arsenic 3/ s Se Selenium 1/

9 NMR Properties of Selected Isotopes Theor. NMR freq. ν o calc. from γ and scaled to 1 = Mz; Molar Receptivity R M () relative to equal number of protons is proportional to γ 3 I (I+1); Receptivity at nat. abundance R NA () relative to 13 ; recommended Reference sample (IUPA 2001); experimental reson. freq. of ref. sample on the unified Ξ scale (at B 0 where TMS ( 1 ) = Mz). Numbers containing E are in exponential format. Theoretical Molar Receptivity Reference Sample Measured. NMR Freq. Receptivity at Nat. Abund. NMR Freq. (free atom) (rel. 1 ) (rel. 13 ) (rel. 1 ref.) A Sym ν o [Mz] R M() R NA() Reference Ξ [Mz] 1 n E E E+03 1% Me 4Si in Dl D E E 03 (D 3) 4Si neat T E+00 TMS-T e E E 03 e gas Li E E m Lil in D 2O Li E E m Lil in D 2O Be E E m BeSO 4 in D 2O B E E+01 15% BF 3.Et 2O in Dl B E E+02 15% BF 3.Et 2O in Dl E E+00 1% Me 4Si in Dl DSS in D 2O N E E+00 MeNO % Dl N E E 02 MeNO % Dl liquid N O E E 02 D 2O F E E+03 l 3F Ne E E 02 Neon gas, 1.1 MPa Na E E M Nal in D 2O Mg E E M Mgl 2 in D 2O Al E Al E E m Al(NO 3) 3 in D 2O Si E E+00 1% Me 4Si in Dl P E E+02 3PO 4 external (MeO) 3PO internal S E E 01 (N 4) 2SO 4 in D 2O (sat.) l E E M Nal in D 2O l E E M Nal in D 2O Ar E K E E M Kl in D 2O K E E M Kl in D 2O K E E M Kl in D 2O a E a E E M al 2 in D 2O Sc E E M Sc(NO 3) 3 in D 2O Ti E E 01 Til 4 neat + 10% 6D Ti E E+00 Til 4 neat + 10% 6D V E E 01 VOl 3 + 5% 6D V E E+03 VOl 3 + 5% 6D r E E 01 K 2rO 4 in D 2O (sat.) Mn E Mn E E m KMnO 4 in D 2O Fe E E 03 Fe(O) % 6D Fe E o E E m K 3[o(N) 6] in D 2O o E Ni E E 01 Ni(O) 4 + 5% 6D u E E+02 [u( 3N) 4[lO 4] in 3N (sat.) + 5% 6D u E E+02 [u( 3N) 4[lO 4] in 3N (sat.) + 5% 6D Zn E E 01 Zn(NO 3) 3 in D 2O (sat.) Ga E E m Ga(NO 3) 3 in D 2O Ga E E m Ga(NO 3) 3 in D 2O Ge E E 01 Me 4Ge + 5% 6D As E E M NaAsF 6 in D 3N Se E E+00 Me 2Se + 5% 6D

10 NMR Properties of Selected Isotopes Z A Sym Name I NA (%) µ z / µ N Q [fm 2 ] γ [10 7 rad s -1 T -1 ] 79 Se Selenium (2.95E5 y) 7/ s Br Bromine 3/ s Br Bromine 3/ s Kr Krypton 9/ s Rb Rubidium 5/ s Rb Rubidium (4.81E10 y) 3/ s Sr Strontium 9/ s Y Yttrium 1/ Zr Zirconium 5/ s Nb Niobium 9/ s Mo Molybdenum 5/ s Mo Molybdenum 5/ s Mo Molybdenum ( h) 1/ Tc Technetium (2.1E5 y) 9/ s Ru Ruthenium 5/ s Ru Ruthenium 5/ s Rh Rhodium 1/ Pd Palladium 5/ s Ag Silver, Argentum 1/ Ag Silver 1/ d admium 1/ d admium (7.7E15 y) 1/ In Indium 9/ s In Indium (4.41E14 y) 9/ Sn Tin 1/ Sn Tin 1/ Sn Tin (Stannum) 1/ Sb Antimony (Stibium) 5/ Sb Antimony 7/ Sb Antimony ( y) 7/ Te Tellurium (9.2E16 y) 1/ Te Tellurium 1/ I Iodine 5/ s I Iodine (1.57E7 y) 7/ s Xe Xenon 1/ Xe Xenon 3/ s s (a)esium 7/ s Ba Barium 3/ Ba Barium 3/ La Lanthanum (6E4 y) 7/ La Lanthanum (1.05E11 y) La Lanthanum 7/ e erium ( d) 3/ e erium ( d) 7/ Pr Praeseodymium 5/ s Nd Neodymium 7/ Nd Neodymium 7/ Pm Promethium (17.7 y) 5/ s Sm Samarium (1.06E11 y) 7/ s Sm Samarium 7/ s Eu Europium 5/ Eu Europium 5/ s Gd Gadolinium 3/ Gd Gadolinium 3/ Tb Terbium 3/ Dy Dysprosium 5/ s Dy Dysprosium 5/ s o olmium (4570 y) 7/ o olmium 7/ o olmium (1200 y) s Er Erbium 7/ Er Erbium (9.40 d) 1/ Tm Thulium 1/ Tm Thulium (1.92 y) 1/ Yb Ytterbium 1/ Yb Ytterbium 5/ Lu Lutetium 7/

11 NMR Properties of Selected Isotopes A Sym ν o [Mz] R M() R NA() Reference Ξ [Mz] 79 Se E Br E E M NaBr in D 2O Br E E M NaBr in D 2O Kr E E+00 Kr gas Rb E E M Rbl in D 2O Rb E E M Rbl in D 2O Sr E E M Srl 2 in D 2O Y E E 01 Y(NO 3) 3 in 2O/D 2O Zr E E+00 Zr( 5 5) 2l 2 in 2l 2 (sat.) + 5% 6D Nb E E+03 K[Nbl 6] in 3N / D 3N (sat.) Mo E E+00 2 M Na 2MoO 4 in D 2O Mo E E+00 2 M Na 2MoO 4 in D 2O Mo E Tc E 01 N 4TcO 4 in 2O / D 2O Ru E E M K 4[Ru(N) 6] in D 2O Ru E E M K 4[Ru(N) 6] in D 2O Rh E E 01 Rh(acac) 3 in Dl 3 (sat.) Pd E E+00 K 2Pdl 6 in D 2O (sat.) Ag E E 01 AgNO 3 in D 2O (sat.) Ag E E 01 AgNO 3 in D 2O (sat.) d E E+00 Me 2d neat liq d E E+00 Me 2d neat liq In E E M In(NO 3) 3 in D 2O M DNO In E E M In(NO 3) 3 in D 2O M DNO Sn E E 01 Me 4Sn + 5% 6D Sn E E+01 Me 4Sn + 5% 6D Sn E E+01 Me 4Sn + 5% 6D Sb E E+02 KSbl 6 in 3N / D 3N (sat.) Sb E E+02 KSbl 6 in 3N / D 3N (sat.) Sb E Te E E 01 Me 2Te + 5% 6D Te E E+01 Me 2Te + 5% 6D I E E M KI in D 2O I E Xe E E+01 XeOF 4 neat liq Xe E E+00 XeOF 4 neat liq s E E M sno 3 in D 2O Ba E E M Bal 2 in D 2O Ba E E M Bal 2 in D 2O La E La E E 01 Lal 3 in D 2O / 2O La E E M Lal 3 in D 2O e E e E Pr E E Nd E E Nd E E Pm E Sm E E Sm E E Eu E E Eu E E Gd E E Gd E E Tb E E Dy E E Dy E E o E o E E o E 02 (+6 kev excited state) 167 Er E E Er E Tm E E Tm E Yb E E M Yb(η- 5Me 5) 2 (TF) 2 in TF Yb E E Lu E E+02 11

12 NMR Properties of Selected Isotopes Z A Sym Name I NA (%) µ z / µ N Q [fm 2 ] γ [10 7 rad s -1 T -1 ] 176 Lu Lutetium (3.78E10 y) f afnium 7/ f afnium 9/ Ta Tantalum (1.82 y) 7/ Ta Tantalum (1.2E15 y) Ta Tantalum 7/ W Tungsten (Wolfram) 1/ Re Rhenium 5/ Re Rhenium (4.35E10 y) 5/ Os Osmium 1/ Os Osmium 3/ Ir Iridium 3/ Ir Iridium 3/ Pt Platinum 1/ Au Gold, Aurum 3/ g Mercury, ydrargyrum 1/ g Mercury 3/ Tl Thallium 1/ Tl Thallium 1/ Pb Lead (1.73E7 y) 5/ Pb Lead (Plumbum) 1/ Bi Bismuth 9/ Po Polonium (102 y) 1/ Rn Radon (14.6 h) 1/ Fr Francium (19.3 m) Ra Radium (14.9 d) 1/ Ac Actinium (21.77 y) 3/ Th Thorium (7.34E3 y) 5/ Pa Protactinium (3.25E4 y) 3/ U Uranium (1.592E5 y) 5/ U Uranium (7.04E8 y) 7/ U Uranium (4.468E9 y) Np Neptunium (2.14E6 y) 5/ Pu Plutonium (2.410E4 y) 1/ Pu Plutonium (14.4 y) 5/ Am Americium (432.7 y) 5/ Am Americium (7.37E3 y) 5/ m urium (29.1 y) 5/ m urium (8.48E3 y) 7/ v m urium (1.56E7 y) 9/ Bk Berkelium (1.4E2 y) (3/2) no data 249 Bk Berkelium (320 d) 7/ v f alifornium (9.0E2 y) 1/2 no data Es Einsteinium (472 d) (5) no data 253 Es Einsteinium (20.47 d) 7/ Fm Fermium (3.0 d) (1/2) no data 257 Fm Fermium (100.5 d) (9/2) no data This Table (updated Oct. 2009) was assembled and calculated by W.E. ull using information from the following sources: De Laeter et al. Pure Appl hem 75 (2003) (isotope abundances) arris RK, et al. Pure Appl hem 73 (2001) and 80 (2008) (shift references) Mills I, et al. Quantities, Units and Symbols in Physical hemistry (IUPA recommendations 1993, corrections 1995). Blackwell Scientific (1993, 1995). Pyykkö P. Spectroscopic nuclear quadrupole moments. Mol. Phys. 99 (2001)

13 NMR Properties of Selected Isotopes A Sym ν o [Mz] R M() R NA() Reference Ξ [Mz] 176 Lu E E f E E f E E Ta E Ta E E 02 (+77 kev excited state) 181 Ta E E+02 KTal 6 in 3N (sat.) W E E 02 1 M Na 2WO 4 in D 2O Re E E M KReO 4 in D 2O Re E E M KReO 4 in D 2O Os E E M OsO 4 in l Os E E M OsO 4 in l Ir E E Ir E E Pt E E M Na 2Ptl 6 in D 2O Au E E g E E+00 Me 2g neat liq. (toxic!) g E E+00 Me 2g neat liq. (toxic!) Tl E E+02 Tl(NO 3) Tl E E+02 Tl(NO 3) Pb E Pb E E+01 Me 4Pb + 5% 6D Bi E E+02 Bi(NO 3) 2 sat. in conc. NO % D 2O Po E Rn E Fr E Ra E Ac E Th E Pa E E U E U E E 03 UF % 6D U 237 Np E Pu E Pu E Am E Am E m E m E m E Bk E Es E 01 Stone NJ. Table of Nuclear Magnetic Dipole and Electric Quadrupole Moments (2001) [ LBNL Isotopes Project Nuclear Data Dissemination ome Page. Table of Nuclear Moments [ NUDAT 2 half-life data: 13

14 NMR Tables Isotopes sorted according to spin and nucleon numbers Isotope Spin 1 ydrogen 1/2 3 Tritium * 1/2 3 e elium 1/2 13 arbon 1/2 15 N Nitrogen 1/2 19 F Fluorine 1/2 29 Si Silicon 1/2 31 P Phosphorus 1/2 57 Fe Iron 1/2 77 Se Selenium 1/2 89 Y Yttrium 1/2 103 Rh Rhodium 1/2 107 Ag Silver 1/2 109 Ag Silver 1/2 111 d admium 1/2 113 d admium 1/2 115 Sn Tin 1/2 117 Sn Tin 1/2 119 Sn Tin 1/2 123 Te Tellurium 1/2 125 Te Tellurium 1/2 129 Xe Xenon 1/2 169 Tm Thulium 1/2 171 Yb Ytterbium 1/2 183 W Tungsten 1/2 187 Os Osmium 1/2 195 Pt Platinum 1/2 199 g Mercury 1/2 203 Tl Thallium 1/2 205 Tl Thallium 1/2 207 Pb Lead 1/2 209 Po Polonium * 1/2 211 Rn Radon * 1/2 225 Ra Radium * 1/2 239 Pu Plutonium * 1/2 251 f alifornium * 1/2 2 Deuterium 1 6 Li Lithium 1 14 N Nitrogen 1 7 Li Lithium 3/2 9 Be Beryllium 3/2 11 B Boron 3/2 21 Ne Neon 3/2 23 Na Sodium 3/2 33 S Sulfur 3/2 35 l hlorine 3/2 37 l hlorine 3/2 Isotope Spin 39 K Potassium 3/2 41 K Potassium 3/2 53 r hromium 3/2 61 Ni Nickel 3/2 63 u opper 3/2 65 u opper 3/2 69 Ga Gallium 3/2 71 Ga Gallium 3/2 75 As Arsenic 3/2 79 Br Bromine 3/2 81 Br Bromine 3/2 87 Rb Rubidium 3/2 131 Xe Xenon 3/2 135 Ba Barium 3/2 137 Ba Barium 3/2 139 e erium * 3/2 155 Gd Gadolinium 3/2 157 Gd Gadolinium 3/2 159 Tb Terbium 3/2 189 Os Osmium 3/2 191 Ir Iridium 3/2 193 Ir Iridium 3/2 197 Au Gold 3/2 201 g Mercury 3/2 227 Ac Actinium * 3/2 231 Pa Protactinium * 3/2 17 O Oxygen 5/2 25 Mg Magnesium 5/2 27 Al Alumin(i)um 5/2 47 Ti Titanium 5/2 55 Mn Manganese 5/2 67 Zn Zinc 5/2 85 Rb Rubidium 5/2 91 Zr Zirconium 5/2 95 Mo Molybdenum 5/2 97 Mo Molybdenum 5/2 99 Ru Ruthenium 5/2 101 Ru Ruthenium 5/2 105 Pd Palladium 5/2 121 Sb Antimony 5/2 127 I Iodine 5/2 141 Pr Praeseodymium 5/2 145 Pm Promethium * 5/2 151 Eu Europium 5/2 153 Eu Europium 5/2 161 Dy Dysprosium 5/2 163 Dy Dysprosium 5/2 Isotope Spin 173 Yb Ytterbium 5/2 185 Re Rhenium 5/2 187 Re Rhenium 5/2 229 Th Thorium * 5/2 237 Np Neptunium * 5/2 241 Am Americium * 5/2 243 Am Americium * 5/2 10 B Boron 3 39 Ar Argon * 7/2 43 a alcium 7/2 45 Sc Scandium 7/2 49 Ti Titanium 7/2 51 V Vanadium 7/2 59 o obalt 7/2 123 Sb Antimony 7/2 133 s (a)esium 7/2 139 La Lanthanum 7/2 143 Nd Neodymium 7/2 145 Nd Neodymium 7/2 147 Sm Samarium 7/2 149 Sm Samarium 7/2 165 o olmium 7/2 167 Er Erbium 7/2 175 Lu Lutetium 7/2 177 f afnium 7/2 181 Ta Tantalum 7/2 235 U Uranium * 7/2 245 m urium * 7/2 249 Bk Berkelium * 7/2 253 Es Einsteinium * 7/2 73 Ge Germanium 9/2 83 Kr Krypton 9/2 87 Sr Strontium 9/2 93 Nb Niobium 9/2 99 Tc Technetium * 9/2 113 In Indium 9/2 115 In Indium 9/2 179 f afnium 9/2 209 Bi Bismuth 9/2 138 La Lanthanum Fr Francium * 5 50 V Vanadium Lu Lutetium 7 * Unstable isotope with lifetime suitable for NMR. 14

15 NMR Tables Properties of Selected Deuterated Solvents for NMR Solvent Formula MW ave Density [d 4 20 ] MP [ ] This Table summarizes the physical properties of deuterated solvents and the chem. shifts (rel. to TMS) and deuterium couplings for the solvent signals and the approximate shifts for residual water (last column). BP [ ] RI [n D 20 ] Dielec. [ ] 1 shift (Mult.) [ppm] Acetic Acid-d4 2D 4O (5) 2.2 J(D) [z] 13 Shift (Mult.) [ppm] J(D) [z] (7) 20 Acetone-d6 3D 6O (5) (7) (13) Acetonitrile-d3 2D 3N (5) (7) O/ DO Shift [ppm] / Benzene-d6 6D (3) hloroform-d1 Dl (3) yclohexane-d12 6D 12O (5) Deuterium oxide D 2O ,2-Dichloroethane-d4 2D 4l (5) 43.6 (5) 23.5 Dichloromethane-d2 D 2l (3) (5) Diethylether-d10 4D 10O (m) 1.07 (m) Diethylene glycol dimethyl ether-d14 (diglyme-d14) 1,2-Dimethoxyethane-d10 (glyme-d10) N,N-Dimethylformamide-d7 6D 14O (br) 3.40 (br) 3.22 (5) 1.5 4D 10O (m) 3.22 (5) 1.6 3D 7NO (5) 2.75 (5) (5) 14.5 (7) 70.7 (5) 70 (5) 57.7 (7) 71.7 (5) 57.8 (7) (3) (7) (7) Dimethyl sulfoxide-d6 2D 6O S (5) (7) ,4-Dioxane-d6 4D 8O (m) (5) Ethanol-d6 2D 6O (m) (5) (7) Methanol-d4 D 4O (5) (7) 21.4 Methyl cyclohexane-d14 7D Nitrobenzene-d5 6D 5NO (br) 7.67 (br) 7.50 (br) (3) (3) (3) Nitromethane-d3 D 3NO (5) 62.8 (7) Propanol-d8 3D 8O (br) 1.10 (br) Pyridine-d5 5D 5N (3) 24.2 (7) (3) (3) (3) Tetrachloroethane-d2 2D 2l (5) 74.2 (5) 1.5 Tetrahydrofuran-d8 4D 8O Toluene-d8 7D ,2,2-Trifluoroacetic Acid-d (m) (m) 2.09 (5) (5) (5) (3) (3) (3) 20.4 (7) 2DF 3O (4) (4) 2,2,2-Trifluoroethanol-d3 2D 3F (4x3) (9) (4) 61.5 (4x5)

16 NMR Tables 1 hemical Shifts in Organic ompounds 13 hemical Shifts in Organic ompounds* * Relative to internal tetramethylsilane. 16

17 NMR Tables 15 N hemical Shifts in Organic ompounds* Ar-NO S-NO * Relative to external liquid ammonia at 25. Data taken from: G.. Levy and R. L. Lichter: "Nitrogen-15 Nuclear Magnetic Resonance Spectroscopy", J. Wiley, B hemical Shifts* * Relative to external standard BF 3OEt 2 17

18 NMR Tables 17 O hemical Shifts* * Relative to external standard 2O 29 Si hemical Shifts* Ar-NO S-NO * Relative to Si( 3) 4. 18

19 NMR Tables 27 Al hemical Shifts* alkyls, hydrides, and their adducts O P halides and AIX 4 halide adducts with O- or P-donor ligands alkoxides and their adducts tetrahedral AIO 4 co-ordination * Relative to Al( 2O) MRI Tables ppm Abbreviations and Acronyms Used in Magnetic Resonance Imaging octahedral AIO6 in hydrates, hydroxides, aluminates, zeolites Method Description Equivalent acronyms SINGLEPULSE Basic pulse-and-acquire spectroscopy FID NSPET Non-localized spectroscopy with NOE and decoupling options FID SI hemical shift imaging with optional PRESS localization PRESS Localized MRS with double spin echo STEAM Localized MRS with stimulated echo (for short TE) ISIS Localized MRS with inversion-based voxel definition OSIRIS DtiEpi Diffusion tensor imaging with EPI (SE and STE) PGSE-EPI DtiStandard Diffusion tensor imaging with 2DFT (SE and STE) PGSE EPI Echo-Planar Imaging (GE and SE), single-shot or interleaved, with navigator-based phase stabilization and automatic ghost correction FAIR_EPI Pulsed arterial spin labelling-based perfusion imaging with EPI F2D_ANGIO Time-of-flight angiography flow-compensated TOF-angio FL2D_ANGIO Time-of-flight angiography w/o flow-comp. (short TE) FISP Fast gradient echo with steady state signal selection (FID, echo or fully balanced), and optional inversion recovery for T1 mapping. FLAS, FAST, FISP, PSIF, E-FAST, SSFP, GRASS, TrueFISP FLAS Gradient echo FISP, GRASS, FAST GEF Gradient echo with flow compensation MDEFT T1-weghted hi-res imaging with inversion-recovery preparation MPRAGE MGE Multiple gradient echo MSME Multiple spin echo including T2 mapping RARE Fast spin echo based on PMG sequence FSE, TSE RAREVTR RARE with variable TR for simultaneous T1&T2 mapping RAREst Fast spin echo for short TE using slew-rate-optimized gradients ASTE FLOW_MAP Quantitative flow mapping and P-angio UTE Ultra-short TE radial scan FieldMap Quantitative B0 mapping, part of the MAPSIM tool for localized high-order shimming SPIRAL Fast MRI with spiral k-space scan IntraGate-FLAS ardiac and respiration-cine with retrospective (trigger-free) gating 19

20 NMR Tables Additivity Parameters for 13 hemical Shifts in Substituted Benzenes j = S i( j), S i( 1) refers to the carbon atom bearing the substituent Substituent S i( l) S i( ) S i( m) S i( p) ( 3) ( 3) yclopropyl l Br F O = F l Br Substituent S i( l) S i( ) S i( m) S i( p) I O O N N( 3) N( 6 5) NO N NO S( 3) O O OO OO OO Ol Some Representative 19 F hemical Shifts Referenced to FI 3 d / ppm MeF EtF -213 F F 3R -60 to -70 AsF 5-66 BF IF SeF 6 55 [SiF 6] XeF d / ppm FBr F 2Br 2 7 F 2Ph -207 F 2l 2-8 [AsF 6] IF 3 116; -4 MoF [SbF 6] -109 TeF 6-57 XeF d / ppm F= F 2= F 2=F F [BeF 4] -163 IF 5 247; 412 ReF SbF WF XeF Some Representative 31 P hemical Shifts Referenced to 85 % 3 PO 4 (a) Phosphorus (III) compounds d / ppm PMe 3-62 PEt 3-20 P(n-Pr) 3-33 P(i-Pr) P(n-Bu) P(i-Bu) P(s-Bu) P(t-Bu) 3 63 d / ppm PMeF PMe PMel PMeBr PMe 2F 186 PMe 2-99 PMe 2l 96.5 PMe 2Br 90.5 (b) Phosphorus (V) compounds d / ppm Me 3PO 36.2 Et 3PO 48.3 [ME 4P] [PO 4] PF Pl 5-80 MePF Me 3PF d / ppm Me 3PS 59.1 Et 3PS 54.5 [Et 4P] [PS 4] 3 87 [PF 6] -145 [Pl 4] + 86 [Pl 6] -295 Me 2PF