Conformations of silicon-containing rings. II [1]: A conformational study on silacyclohexane. Comparison of ab initio (HF, MP2), DFT, and molecular mechanics calculations. Conformational energy surface of silacyclohexane

Zeitschrift fur Anorganische und Allgemeine Chemie

Volumn 626, Issue 4, 2000, Pages 853-862

  Arnason, Ingvar ^a   Thorarinsson, Gudjon K ^a   Matern, Eberhard ^a  

^a UNIVERSITY OF ICELAND   (Iceland)

Author keywords

Ab initio calculations; Conformational energy surface; Density functional calculations; Molecular mechanics; Silacyclohexane

Indexed keywords

EID: 0034391357     PISSN: 00442313     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3749(200004)626:4<853::AID-ZAAC853>3.0.CO;2-R     Document Type: Article

References (32)

1. For part I see ref. [12].
2. E. Juaristi (ed), Conformational Behavior of Six-Membered Rings, Methods in Stereochemical Analysis, VCH Publishers, Inc., New York 1995.
3. D. A. Dixon, A. Komornicki, J. Phys. Chem. 1990, 94, 5630.
4. D. M. Ferguson, I. R. Gould, W. A. Glauser, S. Schroeder, P. A. Kollman, J. Comput. Chem. 1992, 13, 525.
5. M. Squillacote, R. S. Sheridan, O. L. Chapman, F. A. L. Anet, J. Am. Chem. Soc. 1975, 97, 3244.
6. D. Cremer, J. A. Pople, J. Am. Chem. Soc. 1975, 97, 1354.
7. H. M. Pickett, H. L. Strauss, J. Am. Chem. Soc. 1970, 92, 7281.
8. N. S. Zefirov, V. A. Palyulin, E. E. Dashevskaya, J. Phys. Org. Chem. 1990, 3, 147.
9. Z. Smith, A. Almenningen, E. Hengge, D. Kovar, J. Am. Chem. Soc. 1982, 104, 4362.
10. M. R. Frierson, M. R. Iman, V. B. Zalkow, N. L. Allinger, J. Org. Chem. 1988, 53, 5248.
11. K. Chen, N. L. Allinger, J. Phys. Org. Chem. 1997, 10, 697.
12. I. Arnason, G. K. Thorarinsson, E. Matern, J. Mol. Struct. (Theochem) 1998, 454, 91.
13. Q. Shen, R. L. Hilderbrandt, V. S. Mastryukov, J. Mol. Struct. 1979, 54, 121.
14. N. L. Allinger, Y. H. Yuh, J.-H. Lii, J. Am. Chem. Soc. 1989, 111, 8551.
15. R. J. Ouellette, J. Am. Chem. Soc. 1974, 96, 2421.
16. MacMimic, Version 3.0. InStar Software AB, IDEON Research Park, S-233 70 Lund, Sweden
17. Spartan, Version 3.0, Wavefunction, Inc., 18401 Von Karman Avenue, Suite 370, Irvine, CA 92612 USA.
18. MacSpartan Plus, Version 1.0, Wavefunction, Inc., 18401 Von Karman Avenue, Suite 370, Irvine, CA 92612 USA.
19. F. Weigend, M. Häser, Theor. Chim. Acta 1997, 97(1-4), 331.
20. F. Weigend, M. Häser, H. Patzelt, R. Ahlrichs, Chem. Phys. Lett. 1998, 294, 143.
21. K. Eichkorn, O. Treutler, H. G. Öhm, M. Häser, R. Ahlrichs, Chem. Phys. Lett. 1995, 240, 283.
22. K. Eichkorn, O. Treutler, H. G. Öhm, M. Häser, R. Ahlrichs, Chem. Phys. Lett. 1995, 242, 652.
23. K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs, Theor. Chim. Acta 1997, 97, 119.
24. R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165.
25. F. Haase, R. Ahlrichs, J. Comput. Chem. 1993, 14, 907.
26. A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571.
27. A. Schäfer, C. Huber, R. Ahlrichs, J. Chem. Phys. 1994, 100, 5829.
28. J. P. Perdew, Phys. Rev. B 1986, 33, 8822.
29. S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200.
30. A. D. Becke, Phys. Rev. B 1988, 38, 3098.
31. A. Bondi, J. Phys. Chem. 1964, 68, 441.
32. U. Burkert, N. L. Allinger, Molecular Mechanics, ACS Monographs, Vol. 177, American Chemical Society, Washington, D.C. 1982.