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- Αιγιδιος Φωτόπουλος
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1 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 chemistry: elimination of HCPh 3 in the reaction of P-CPh 3 substituted Li/Cl phosphinidenoid complexes with Ph 2 C=O Cristina Murcia García, a Arturo Espinosa Ferao,* b Gregor Schnakenburg a and Rainer Streubel* a Table of contents 1. X-ray data Table S 1. Energetics computed at different levels for the transformation 3 4,8 in model systems Table S 2. Energetics computed at different levels for the transformation 8e 11e Computed structures: Cartesian coordinates and energies for all computed species... 6 Page
2 X ray data Crystal structure data of complex 3a Summary of Data CCDC ; Empirical formula: C 31 H 21 CrO 6 P; Moiety formula: C 31 H 21 CrO 6 P Formula weight: ; Temperature/K: 123.(2); Crystal system: orthorhombic; Space group: P ; a/å: (5); b/å: (9); c/å: (10); α/ : 90; β/ : 90; γ/ : 90; Volume/Å: (3); Z: 4; ρ calc mg/mm 3 : 1.447; m/mm 1 : 0.541; F(000): 1176; Crystal size/mm 3 : ; Θ range for data collection: 2.90 to 28 ; Index ranges: -11 h 11, -22 k 25, -20 l 20; Reflections collected: 14343; Independent reflections: 6334; [R int = ]; Data/restraints/parameters: 6334/4/356; Goodness-of-fit on F 2 : 0.623; Final R indexes [I>=2σ (I)]: R 1 = , wr 2 = ; Final R indexes [all data]: R 1 = , wr 2 = ; Largest diff. peak/hole / e Å -3 : 0.622/ Figure 1. Crystal structure of complex 3a. Diamond 3.0 (ellipsoids 50% probability). Hydrogen atoms, except for that at the endocyclic carbon atom, were removed for clarity. Crystal structure data of complex 3b Summary of Data CCDC ; Empirical formula: C 31 H 21 MoO 6 P; Moiety formula: C 31 H 21 CrO 6 P Formula weight: ; Temperature/K: 123.(2); Crystal system: orthorhombic; Space group: P ; a/å: (3); b/å: (4); c/å: (8); α/ : 90; β/ : 90; γ/ : 90; Volume/Å: (16); Z: 4; ρ calc mg/mm 3 : 1.509; m/mm 1 : 0.586; F(000): 1248; Crystal size/mm 3 : ; Θ range for data collection: 2.88 to 28 ; Index ranges: -11 h 11, -20 k 20, -26 l 21; Reflections collected: 19516; Independent reflections: 6550; [R int = ]; Data/restraints/parameters: 6550/0/356; Goodness-of-fit on F 2 : 0.840; Final R indexes [I>=2σ (I)]: R 1 = , wr 2 = ; Final R indexes [all data]: R 1 = , wr 2 = ; Largest diff. peak/hole / e Å -3 : 0.592/ S2
3 Figure 2. Crystal structure of complex 3b. Diamond 3.0 (ellipsoids 50% probability). Hydrogen atoms, except for that at the endocyclic carbon atom, were removed for clarity. Crystal structure data of complex 4f Summary of Data CCDC ; Empirical formula: C 37 H 25 O 6 PW; Moiety formula: C 37 H 25 O 6 PW Formula weight: ; Temperature/K: ; Crystal system: triclinic; Space group: P -1; a/å: (14); b/å: (14); c/å: (2); α/ : (4); β/ : (4); γ/ : (4); Volume/Å: (4); Z: 2; ρ calc mg/mm 3 : 1.612; m/mm 1 : 3.688; F(000): 768.0; Crystal size/mm 3 : ; Θ range for data collection: 5.46 to 50.5 ; Index ranges: -11 h 11, -12 k 12, -21 l 19; Reflections collected: 14721; Independent reflections: 5711; [R int = ]; Data/restraints/parameters: 5711/18/406; Goodness-of-fit on F 2 : 0.962; Final R indexes [I>=2σ (I)]: R 1 = , wr 2 = ; Final R indexes [all data]: R 1 = , wr 2 = ; Largest diff. peak/hole / e Å -3 : 1.27/ Figure 3. Crystal structure of complex 4f. Diamond 3.0 (ellipsoids 50% probability). Hydrogen atoms (except those at chiral centres), as well as carbonyl groups at the metal, were removed for clarity. S3
4 Crystal structure data of complex 5e Summary of Data CCDC ; Empirical formula: C 59 H 44 Mo 2 O 13 P 2 ; Moiety formula: C 55 H 34 Mo 2 O 12 P 2, C 4 H 10 O Formula weight: ; Temperature/K: 123(2); Crystal system: monoclinic; Space group: P 21/c; a/å: (8); b/å: (9); c/å: (10); α/ : 90; β/ : ; γ/ : 90; Volume/Å: 5481(5); Z: 4; ρ calc mg/mm 3 : 1.472; m/mm 1 : 0.580; F(000): 2464; Crystal size/mm 3 : ; Θ range for data collection: 2.94 to 28 ; Index ranges: -17 h 17, -24 k 23, -30 l 30; Reflections collected: 51069; Independent reflections: 13213; [R int = ]; Data/restraints/parameters: 13213/37/687; Goodness-of-fit on F 2 : 0.789; Final R indexes [I>=2σ (I)]: R 1 = , wr 2 = ; Final R indexes [all data]: R 1 = , wr 2 = ; Largest diff. peak/hole / e Å -3 : 0.893/ Figure 4. Crystal structure of complex 5e. Diamond 3.0 (ellipsoids 50% probability). Hydrogen atoms (except those at chiral centres), as well as carbonyl groups at the metal, were removed for clarity. The crystal structure contains one molecule of diethylether, which was removed for clarity. S4
5 Table S 1. Energetics of reactions involved in mechanistic pathway from 3g,h. [a] 3g TS (3g 6g) 6g TS (3g 7g) 7g 3h TS (3h 6h) 6h TS (3h 7h) B3LYP-D PWPB95-D SCS-MP LPNO-NCEPA DLPNO-CCSD(T) Table S 1. Continued 7h TS (7h 8h) 8h 7h' TS (7h' 8h') 8h' TS (8h' 4h) 4h 4h' TS (8h' H2O 4h H2O) Table S 1. Continued TS (8h' 2H2O 9h 2H2O) 9h H 2 O TS (9h 2H2O 4h 2H2O) 13 RMSD [b] [a] ZPE-corrected relative energies (to 3g or 3h in the g and h series, or to 11 in case of 12), in kcal/mol, using the def2-tzvpp basis set, COSMO(THF) solvation and the geometries and zeropoint correction at COSMO THF /B3LYP -D3/def2-TZVPecp. [b] Root mean square deviation of the seventeen data set (removing 3g and 3h) with respect to the reference DLNPO-CCSD(T) level. Table S 2. Relative energies for products arising from 8e. [a] 8e TS (8e 10e) 10e TS (10 11e 12) 11e 12 11e+13 TS (8e 11e 12) B3LYP-D PWPB95-D SCS-MP [a] ZPE-corrected relative energies (to 8e), in kcal/mol, using the def2-tzvpp basis set, COSMO (THF) solvation and the geometries and zero-point correction at COSMO THF /B3LYP-D3/def2- TZVPecp. S5
6 Calculated structures. Cartesian coordinates (in Å) and energies (hartrees) for all computed species.- 3g: E = au ZPE = au C O C C C C C C H H H H H H P C H H H W C O C O C O C O C O TS(3g-6g): E = au ZPE = au = cm -1 C O C C C C C C H H H H H H P C H H H W C O C O C O C O C O S6
7 6g: E = au ZPE = au C O C C C C C C H H H H H H P C H H H W C O C O C O C O C O TS(3g-7g): E = au ZPE = au = cm -1 C O C C C C C C H H H H H H P C H H H W C O C O C O C O C O S7
8 7g: E = au ZPE = au C O C C C C C C H H H H H H P C H H H W C O C O C O C O C O h: E = au ZPE = au C O C C C C C C H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O TS(3h-6h): E = au ZPE = au = cm -1 C O C C C C C C S8
9 H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O h: E = au ZPE = au C O C C C C C C H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O TS(3h-7h): E = au ZPE = au = cm -1 C O C C C C C C H H H H H C S9
10 C C C C C H H H H H P C H H H W C O C O C O C O C O h: E = au ZPE = au C O C C C C C C H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O TS(7h-8h): E = au ZPE = au = cm -1 C O C C C C C C H H H H H C C C C C S10
11 C H H H H H P C H H H W C O C O C O C O C O h: E = au ZPE = au C O C C C C C C H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O h': E = au ZPE = au S11
12 C O C C C C C C H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O TS(7h'-8h'): E = au ZPE = au = cm -1 C O C C C C C C H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O h': E = au ZPE = au C O C C C C S12
13 C C H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O TS(8h'-4h): E = au ZPE = au = cm -1 C O C C C C C C H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O h: E = au ZPE = au C O C C C C C C H H H H S13
14 H C C C C C C H H H H H P C H H H W C O C O C O C O C O h': E = au ZPE = au C O C C C C C C H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O S14
15 8h' H 2 O: E = au ZPE = au C O C C C C C C H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O O H H TS(8h' H 2 O 4h H 2 O): E = au ZPE = au = cm -1 C O C C C C C C H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O O H S15
16 H h H 2 O: E = au ZPE = au C O C C C C C C H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O O H H h 2H 2 O: E = au ZPE = au C O C C C C C C H H S16
17 H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O O H H O H H TS(8h' 2H 2 O 9h 2H 2 O): E = au ZPE = au = cm -1 C O C C C C C C H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O O H H O H H S17
18 9h 2H 2 O: E = au ZPE = au C O C C C C C C H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O O H H O H H TS(9h 2H 2 O 4h 2H 2 O): E = au ZPE = au = cm -1 C O C C C C C C H H H H H C S18
19 C C C C C H H H H H P C H H H W C O C O C O C O C O O H H O H H h 2H 2 O: E = au ZPE = au C O C C C C C C H H H H H C C C C C C H H H H H P C H H H W C O C O C O C O C O O H H O H H S19
20 8e: E = au ZPE = au C O C C C C C C H H H H H C C C C C C H H H H H P C C C C C C C H H H H H C C C C C C H H H H H C C C C C C H H H H H Mo C O C O C O C O C O TS(8e-10e): E = au ZPE = au = cm -1 C O C C C C C C H H H H H C C C S20
21 C C C H H H H H P C C C C C C C H H H H H C C C C C C H H H H H C C C C C C H H H H H Mo C O C O C O C O C O e: E = au ZPE = au C O C C C C C C H H H H H C C C C C C H H H H H P C C C C C C C H H H H H C C C S21
22 C C C H H H H H C C C C C C H H H H H Mo C O C O C O C O C O TS(10e-11e 12): E = au ZPE = au = cm -1 C O C C C C C C H H H H H C C C C C C H H H H H P C C C C C C C H H H H H C C C C C C H H H H H C C C C C C H H H H H Mo C O C O C O C O C O S22
23 11e 12: E = au ZPE = au C O C C C C C C H H H H H C C C C C C H H H H H P C C C C C C C H H H H H C C C C C C H H H H H C C C C C C H H H H H Mo C O C O C O C O C O TS(8e-11e 12): E = au ZPE = au = cm -1 C O C C C C C C H H H H H C C C S23
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Supporting Information Copyright Wiley-VC Verlag Gmb & Co. KGaA, 69451 Weinheim, 2008 Copper Complexes of Mono- and Ditopic [(Methylthio)methyl]borates: Missing Links and Linked Systems En Route to Copper
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Supplementary Information Chemical Partition of the Radiative Decay Rate of Luminescence of Europium Complexes
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Mean bond enthalpy Standard enthalpy of formation Bond N H N N N N H O O O
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