Theoretical study of silsesquioxane organometallic complex structure and IR spectrum. I. Object of investigation, implemented approaches and construction of molecular models

Journal of Molecular Structure

Volumn 443, Issue 1-3, 1998, Pages 67-88

  Davidova, I E ^a   Gribov, L A ^a   Maslov, I V ^a   Dufaud, V ^b   Niccolai, G P ^b   Bayard, F ^b   Basset, J M ^b  

^a VERNADSKY INSTITUTE OF GEOCHEMISTRY AND ANALYTICAL CHEMISTRY   (Russian Federation)

^b CPE LYON   (France)

Author keywords

IR spectrum intensities; Molecular modeling; Normal coordinate analysis; Organometallic complex; Theoretical calculations of IR spectrum

Indexed keywords

EID: 0032559547     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(97)00372-4     Document Type: Article

References (28)

1. [1] J.-M. Basset, G.P. Niccolai, in: B. Comils, W.A. Herrmann (Eds.), Applied Homogeneous Catalysis by Organometallic Complexes, Elsevier, Amsterdam, 1996.
2. [2] F.J. Feher, D.A. Newman, F.J. Walzer, J. Am. Chem. Soc. 111 (1989) 17-41.
3. [3] (a) C. Nedez, F. Lefebvre, A. Choplin, J.-M. Basset, E. Benazzi, J. Am. Chem. Soc. 116 (1994) 3039-3046; (b) C. Nedez, A. Theolier, F. Lefebvre, A. Choplin, J.-M. Basset, J.F. Joly, J. Am. Chem. Soc. 115 (1993) 722-729.
4. [3] (a) C. Nedez, F. Lefebvre, A. Choplin, J.-M. Basset, E. Benazzi, J. Am. Chem. Soc. 116 (1994) 3039-3046; (b) C. Nedez, A. Theolier, F. Lefebvre, A. Choplin, J.-M. Basset, J.F. Joly, J. Am. Chem. Soc. 115 (1993) 722-729.
5. [4] C. Nedez, V. Dufaud, F. Lefebvre, A. Choplin, J.-M. Basset, Organometallics, submitted.
6. [5] M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuls, J.A. Montgomery, J. Comput. Chem. 14 (1993) 1347-1363.
7. [6] L.A. Gribov, W.J. Orville-Thomas, Theory and Methods of Calculation of Molecular Spectra, Wiley, Chichester, 1988, p. 636.
8. [7] L.A. Gribov, Intensity Theory for Infrared Spectra of Polyatomic Molecules. Consultants Bureau, New York, 1964, p. 113.
9. [8] L.A. Gribov, T.T. Merzlyak, I.S. Perel, Chem. Phys. Lett. 74 (1980) 196-200. (in Russian).
10. [9] L.A. Gribov, V.A. Dementiev, Vibrational Spectra Modeling for Complicated Substances by Computers, Nauka, Moscow, 1989. p. 158 (in Russian).
11. [10] C.J. Pouchert, The Aldrich Library of Infrared Spectra. Aldrich Chemical, Milwaukee, USA, 1985.
12. [11] M.E. Elyashberg, Y.Z. Karasev, V.A. Dementiev, L.A. Gribov, Interpretated Vibrational Spectra of Hydrocarbones - Derivatives of Cyclohexenes and Cyclopentenes, Nauka. Moscow, 1988, p. 376 (in Russian).
13. [12] I.S. Ignatiev, T.F. Tenisheva, Vibrational Spectra and Electronic Structure of Molecules with Carbon-Oxygen and Silicon-Oxygen Bonds, Nauka, Leningrad, 1991, p. 152 (in Russian).
14. [13] A.N. Lazarev, I.S. Ignatiev, T.F. Tenisheva. Vibrations of Simple Molecules with Si O Bonds, Nauka, Leningrad, 1980 (in Russian).
15. [14] L.M. Sverdlov, M.A. Kvner, E.P. Kraynov, Vibrational Spectra of Polyatomic Molecules, Nauka, Moscow, 1970 (in Russian).
16. [15] F.H. Allen, O. Kennard, 3D Search and Research Using the Cambridge Structural Database. Chemical Design Automation News, 8 (1), pp. 1 and 31-37, 1993.
17. [16] M.H. Chisholm, T.A. Budzichowski, F.J. Feher, J.W. Ziller, CSDS ref. JOZHAH W,W,W-Tris(dimethylamino)-heptacyclohexyl-heptasila-tungstasesquioxane C48 H95 N3 O12 Si7 W1 Polyhedron 11 (1992) 1575.
18. [17] L.A. Gribov, V.A. Dementiev, A.T. Todorovski, Interpreted Vibrational Spectra of Alkanes. Alkenes and Benzene Derivatives, Nauka, Moscow, 1986, p. 496 (in Russian).
19. [18] M.V. Volkenshtein, L.A. Gribov, M.E. Elyashberg, B.I. Stepanov, Vibrations of Molecules, Nauka, Moscow, 1972, p. 699 (in Russian).
20. [19] L.A. Gribov, V.A. Dementiev, Computational Methods and Algorithms in the Theory of Molecular Vibrational Spectra, Nauka, Moscow, 1981, p. 356 (in Russian).
21. [20] Allan Rupprecht, J. Mol. Spectr. 89 (1981) 356-386.
22. [21] W.B. Person, G. Zerby (Eds.), Vibrational Intensities in IR and Raman Spectroscopy, Elsvier, Amsterdam, 1982.
23. [22] L.A. Gribov, S.V. Kotov, J. Mol. Struct. 198 (1989) 93-122.
24. [23] L.A. Gribov, S.V. Kotov, Zh. Strukt. Khim. 27 (1986) 136-139. (in Russian).
25. [24] L.A. Gribov, S.V. Kotov, Zh. Prik. Spectrosk. 45 (1986) 980-984. (in Russian).
26. [25] L.A. Gribov, S.V. Kotov, Zh. Prik. Spectrosk. 48 (1988) 805-810.
27. [26] L.A. Gribov, V.A. Dementiev, A.T. Todorovski, J. Mol. Struct. 50 (1978) 389-396.
28. [27] L.A. Gribov, Optica Spectr. 28 (1997) N1. (in Russian).