Supporting Information
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- Ολυμπία Γεωργιάδης
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1 Supporting Information Wiley-VCH Weinheim, Germany
2 An Unusual Supramolecular Building Block: the Mixed Group 15/16 Element Ligand Complex [(Cp*Mo) 2 (µ,η 3 - P 3 )(µ,η 2 -PS)] Laurence J. Gregoriades, Gábor Balázs, Eike Brunner, Christian Gröger, Joachim Wachter, Manfred Zabel and Manfred Scheer* Contents P NMR Spectral Data of Polymer 5 2. ESI MS and IR Spectral Data of Polymer 4 3. ESI MS and IR Spectral Data of Polymer 5 4. Theoretical Calculations 5. References
3 P NMR Spectral Data of Polymer 5 The 31 P NMR spectra of compound 5 in CD 3 CN and in the solid state are illustrated in Figures 1 and 2, respectively. Figure 1. Room temperature 31 P NMR spectrum of 5 in CD 3 CN, with labelling scheme (P X : ( 1 J AX = 375 Hz, 1 J BX = 386 Hz, 2 J MX = 22 Hz); P M : ( 2 J AM = 57 Hz, 2 J XM = 18 Hz); P B : ( 1 J XB = 384 Hz); P A : ( 1 J XA = 380 Hz, 2 J MA = 57 Hz)).
4 3 Figure 2. Room temperature 31 P MAS NMR spectrum of 5, with labelling scheme (P X : 367.2; P M : 128.2; P B : ; P A : 340.3).
5 4 2. ESI MS and IR Spectral Data of Polymer 4 ν Positive ion ESI MS (CH 3 CN, 25 C): m/z (%) = (0.5) [Cu 3 I 2 {(Cp*Mo) 2 P 4 S} 3 ] +, (1) [Cu 2 I{(Cp*Mo) 2 P 4 S} 3 ] +, (1) [Cu 4 I 3 {(Cp*Mo) 2 P 4 S} 2 ] +, (2) [Cu 3 I 2 {(Cp*Mo) 2 P 4 S} 2 ] +, (26) [Cu 2 I{(Cp*Mo) 2 P 4 S} 2 ] +, (16) [Cu{(Cp*Mo) 2 P 4 S} 2 ] +, (2) [Cu 3 I 2 {(Cp*Mo) 2 P 4 S}(NCCH 3 )] +, (12) [Cu 3 I 2 {(Cp*Mo) 2 P 4 S}] +, (72) [Cu 2 I{(Cp*Mo) 2 P 4 S}(NCCH 3 )] +, (4) [Cu 2 I{(Cp*Mo) 2 P 4 S}] +, (100) [Cu{(Cp*Mo) 2 P 4 S}(NCCH 3 )] +, (3) [Cu{(Cp*Mo) 2 P 4 S}] +. Negative ion ESI MS (CH 3 CN, 25 C): m/z (%) = (0.1) [Cu 11 I 12 ], (0.1) [Cu 10 I 11 ], (0.1) [Cu 9 I 10 ], (0.1) [Cu 8 I 9 ], (0.1) [Cu 7 I 8 ], (0.5) [Cu 6 I 7 ], (0.5) [Cu 5 I 6 ], (1) [Cu 4 I 5 ], (11) [Cu 3 I 4 ], (26) [Cu 2 I 3 ], (100) [CuI 2 ]. IR (KBr): = 2972 (w), 2952 (w), 2902 (m), 2850 (w), 1629 (w), 1561 (w), 1542 (w), 1477 (m), 1446 (m), 1422 (m), 1377 (s), 1262 (w), 1160 (w), 1070 (w), 1026 (m), 801 (w), 736 (w), 625 (w), 556 (w), 540 (w), 507 (w), 427 (w) cm ESI MS and IR Spectral Data of Polymer 5 Positive ion ESI MS (CH 3 CN, RT): m/z (%) = (100) [Ag{(Cp*Mo) 2 P 4 S} 2 ] +, (19) [Ag{(Cp*Mo) 2 P 4 S}(NCCH 3 )] +, (3) [Ag{(Cp*Mo) 2 P 4 S}] +. Negative ion ESI MS (CH 3 CN, RT): m/z (%) = (100) [Al{OC(CF 3 ) 3 } 4 ]. IR (KBr): ν = 2972 (w), 2914 (w), 1481 (w), 1449 (w), 1425 (w), 1378 (m), 1353 (m), 1302 (s), 1278 (s), 1242 (s), 1220 (vs), 1167 (w), 1135 (w), 1103 (m), 1027 (w), 975 (vs), 830 (w), 805 (w), 756 (w), 728 (m), 560 (w), 537 (w), 447 (w) cm -1.
6 5 4. Theoretical Calculations DFT calculations on the model complex cation [Ag{(CpMo) 2 P 4 S} 2 ] + (I) were carried out using the Amsterdam Density Functional program (ADF) version [1] Scalar relativistic corrections were included via the Zero Order Regular Approximation (ZORA) method. [2] The generalized gradient approximation was employed, using the local density approximation of Vosko, Wilk, and Nusair [3] together with the nonlocal exchange correction by Becke [4] and nonlocal correlation corrections by Perdew. [5] The Slater-type orbital (STO) basis sets were of triple-ζ quality augmented with a single polarization function and two diffuse functions (ADF basis TZP++). The cores of the atoms were frozen up to 1s for C, 2p for P and S and 4p for Mo and Ag. Optimisations were performed without symmetry restraints with an integration grid of 4.0. Solvation effects were incorporated via the Conductor-like Screening Model (COSMO) [6] using acetonitrile as solvent. The relative energies of selected linkage isomers in the gas phase as well as in solution (acetonitrile as solvent) are given in Table 1. The gas phase optimised geometries of the cations Ia-m are depicted in Figure 3.
7 6 Table 1. Relative energies [kj mol 1 ] of selected linkage isomers of the cation [Ag{(CpMo) 2 P 4 S} 2 ] + (I) in the gas phase and in solution. Compound Relative Energy gas phase solution (acetonitrile) Ia Ib Ic Id Ie If Ig Ih Ii Ij Ik Il Im
8 7 Figure 3. Optimised geometries of the cations Ia-m in the gas phase. Ia Ib Ic Id Ie If Ig Ih
9 8 Ii Ij Ik Il Im
10 9 Table 2. Cartesian coordinates for the optimised structure of Ia (gas phase). 1.Ag Mo Mo P P P P S C C C C C C C C C C H H H H H H H H H H Mo Mo P P P P S C C C C C C C C C C H H H H H H H H H H
11 10 Table 3. Cartesian coordinates for the optimised structure of Ib (gas phase). 1.Ag Mo Mo P P P P S C C C C C C C C C C H H H H H H H H H H Mo Mo P P P P S C C C C C C C C C C H H H H H H H H H H
12 11 Table 4. Cartesian coordinates for the optimised structure of Ic (gas phase). 1.Ag Mo Mo P P P P S C C C C C C C C C C H H H H H H H H H H Mo Mo P P P P S C C C C C C C C C C H H H H H H H H H H
13 12 Table 5. Cartesian coordinates for the optimised structure of Id (gas phase). 1.Ag Mo Mo P P P S P C C C C C C C C C C H H H H H H H H H H Mo Mo P P P S P C C C C C C C C C C H H H H H H H H H H
14 13 Table 6. Cartesian coordinates for the optimised structure of Ie (gas phase). 1.Ag Mo Mo P P P P S C C C C C C C C C C H H H H H H H H H H Mo Mo P P P P S C C C C C C C C C C H H H H H H H H H H
15 14 Table 7. Cartesian coordinates for the optimised structure of If (gas phase). 1.Ag Mo Mo P P P S P C C C C C C C C C C H H H H H H H H H H Mo Mo P P P S P C C C C C C C C C C H H H H H H H H H H
16 15 Table 8. Cartesian coordinates for the optimised structure of Ig (gas phase). 1.Ag Mo Mo P P P S P C C C C C C C C C C H H H H H H H H H H Mo Mo P P P P S C C C C C C C C C C H H H H H H H H H H
17 16 Table 9. Cartesian coordinates for the optimised structure of Ih (gas phase). 1.Ag Mo Mo P P P S P C C C C C C C C C C H H H H H H H H H H Mo Mo P P P P S C C C C C C C C C C H H H H H H H H H H
18 17 Table 10. Cartesian coordinates for the optimised structure of Ii (gas phase). 1.Ag Mo Mo P P P P S C C C C C C C C C C H H H H H H H H H H Mo Mo P P P P S C C C C C C C C C C H H H H H H H H H H
19 18 Table 11. Cartesian coordinates for the optimised structure of Ij (gas phase). 1.Ag Mo Mo P P P S P C C C C C C C C C C H H H H H H H H H H Mo Mo P P P S P C C C C C C C C C C H H H H H H H H H H
20 19 Table 12. Cartesian coordinates for the optimised structure of Ik (gas phase). 1.Ag Mo Mo P P P S P C C C C C C C C C C H H H H H H H H H H Mo Mo P P P P S C C C C C C C C C C H H H H H H H H H H
21 20 Table 13. Cartesian coordinates for the optimised structure of Il (gas phase). 1.Ag Mo Mo P P P S P C C C C C C C C C C H H H H H H H H H H Mo Mo P P P P S C C C C C C C C C C H H H H H H H H H H
22 21 Table 14. Cartesian coordinates for the optimised structure of Im (gas phase). 1.Ag Mo Mo P P P S P C C C C C C C C C C H H H H H H H H H H Mo Mo P P P S P C C C C C C C C C C H H H H H H H H H H
23 22 5. References [1] G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, T. Ziegler, J. Comput. Chem. 2001, 22, ; C. Fonseca Guerra, J. G. Snijder, G. te Velde, E. J. Baerends, Theor. Chem. Acc. 1998, 99, ; ADF , SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, [2] E. van Lenthe, A. Ehlers, E. J. Baerends, J. Chem. Phys. 1999, 110, ; E. van Lenthe, R. van Leeuwen, E. J. Baerends, J. G. Snijders, Int. J. Quantum Chem. 1996, 57, ; E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1996, 105, ; E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1994, 101, ; E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1993, 99, [3] S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, [4] A. D. Becke, J. Chem. Phys. 1988, 88, ; A. D. Becke, Phys. Rev. A 1988, 38, [5] J. P. Perdew, Phys. Rev. B 1986, 33, [6] A. Klamt, G. Schüürmann, J. Chem. Soc., Perkin Trans , ; A. Klamt, V. Jonas, J. Chem. Phys. 1996, 105, ; A. Klamt, J. Phys. Chem. 1995, 99,
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