Atomic-orbital-symmetry based σ-, π-, and δ-decomposition analysis of bond orders

International Journal of Quantum Chemistry

Volumn 109, Issue 11, 2009, Pages 2581-2590

  Sizova, Olga V ^a   Skripnikov, Leonid V ^a   Sokolov, Alexander Yu ^a   Sizov, Vladimir V ^a  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

, , and bonds; ab initio; bond orders; DFT

Indexed keywords

AB INITIO; BOND ORDERS; DECOMPOSITION ANALYSIS; DFT; HETERONUCLEAR BONDS; HOMONUCLEAR BONDS; INORGANIC MOLECULES; MULTIPLE METALS; Q-TRANSITION; WIBERG BONDS;

ATOMS; METAL COMPLEXES; PROBABILITY DENSITY FUNCTION; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

COVALENT BONDS;

EID: 67649770452     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21978     Document Type: Article

References (43)

1. Mayer, I. J Comput Chem 2007, 28, 204.
2. Wiberg, K. B. Tetrahedron 1968, 24, 1083.
3. Borisova, N. P.; Semenov, S. G. Vestnic Leningradskogo Univ 1973, 16, 119 (in Russian).
4. Giambiagi, M.; de Giambiagi, M. S.; Grempel, D. R.; Heymann, C. D. J Chim Phys 1975, 72, 15.
5. Mayer, I. Chem Phys Lett 1983, 97, 270.
6. Mayer, I. Chem Phys Lett 1985, 117, 396.
7. Mayer, I. Int J Quantum Chem 1986, 29, 73.
8. Mayer, I. Int J Quantum Chem 1986, 29, 477.
9. Mayer, I. Simple Theorems, Proofs, and Derivations in Quantum Chemistry; Kluwer/Plenum: New York, 2003.
10. Bridgeman, A. J.; Cavigliasso, G.; Ireland, L. R.; Rothery, J. J Chem Soc Dalton Trans 2095, 2001, 14, 2095.
11. AOMix: Program for Molecular Orbital Analysis, Gorelsky, S. I., York University, Toronto, Canada (http://www.sgchem. net).
12. Sizova, O. V.; Skripnikov, L. V.; Sokolov, A. Yu. J Mol Struct (Theochem) 2008, 870, 1.
13. Ziegler, T.; Rauk, A. Theor Chim Acta 1977, 46, 1.
14. Bickelhaupt, F. M.; Baerends, E. Rev Comput Chem 2000, 15, 1.
15. Sizova, O. V.; Sokolov, A. Yu.; Skripnikov, L. V.; Baranovski, V. I. Polyhedron 2007, 26, 4680.
16. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; and Pople, J. A. Gaussian 03, Revision B. 05; Gaussian, Inc.: Wallingford CT, 2004.
17. Becke, A. D. J Chem Phys 1993, 98, 5648.
18. Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007.
19. Woon, D. E.; Dunning, T. H., Jr. J Chem Phys 1993, 98, 1358.
20. Hay, P. J.; Wadt, W. R. J Chem Phys 1985, 82, 299.
21. Wadt, W. R.; Hay, P. J. J Chem Phys 1985, 82, 284.
22. Glendening, E. D.; Weinhold, U. F. J Comput Chem 1998, 19, 610.
23. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J Chem Phys 1985, 83, 735.
24. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem Rev 1988, 88, 899.
25. Kar, T.; Marcos, E. S. Chem Phys Lett 1992, 192, 14.
26. de Giambiagi, M. S.; Giambiagi, M.; Fortes, M.S. J Mol Struct (Theochem) 1997, 391, 141.
27. Ponec, R.; Mayer, I. J Phys Chem A 1997, 101, 1738.
28. Bultinck, P.; Ponec, R.; van Damme, S. J Phys Org Chem 2005, 18, 706.
29. Bochicchio, R. C.; Ponec, R.; Lain, L.; Torre, A. J Phys Chem A 1998, 102, 7176.
30. Huheey, J. E. Inorganic Chemistry. Principles of Structure and Reactivity, 3rd ed.; Harper & Row Publishers: New York, 1983.
31. Lyubimova, O.; Sizova, O. V.; Loschen, C.; Frenking, G. J Mol Struct (Theochem) 2008, 865, 28.
32. Cotton, F. A.; Walton, R. A. Multiple Bonds Between Metal Atoms; Wiley: New York-Chichester-Brisbane-Toronto-Singapore, 1982, pp 466.
33. Saito, K.; Nakao, Y.; Sato H.; Sakaki, S. J Phys Chem A 2006, 110, 9710.
34. Gagliardi, L.; Roos, B. O. Inorg Chem 2003, 42, 1599.
35. Krapp, A.; Lein, M.; Frenking, G. Theor Chem Account 2008, 120, 313.
36. Michalak, A.; DeKock, R. L.; Ziegler, T. J Phys Chem A 2008, 112, 7256.
37. Norman, J. G., Jr.; Renzoni, G. E.; Case, D. A. J Am Chem Soc 1979, 101, 5256.
38. Cotton, F. A.; Matusz, M. J Am Chem Soc 1988, 110, 5761.
39. Hilderbrand, A. S.; Lim, M. H.; Lippard, S. J. J Am Chem Soc 2004, 126, 4972.
40. Lindsay, A. J.; Wilkinson, G.; Motevalli, M.; Hursthouse, M. B. J Chem Soc Dalton Trans 1987, 11, 2723.
41. Lindsay, A. J.; Tooze, R. P.; Motevalli, M.; Hursthouse, M. B.; Wilkinson, G. Chem Commun 1984, 20, 1383.
42. Han, B.; Shao, J.; Ou, Z.; Phan, T. D.; Shen, J.; Bear, J. L.; Kadish, K. M. Inorg Chem 2004, 43, 7741.
43. Doerksen, R. J.; Thakkar, A. J. Int J Quantum Chem 2002, 90, 534.