Intramolecular sulfur-oxygen interactions: An ab initio molecular orbital and density functional theory investigation

Journal of Molecular Structure: THEOCHEM

Volumn 418, Issue 2-3 SPEC. ISS., 1997, Pages 139-154

  Markham, George D ^a   Bock, Charles W ^b  

^a FOX CHASE CANCER CENTER   (United States)

^b THOMAS JEFFERSON UNIVERSITY   (United States)

Author keywords

Ab initio; Density functional theory; Sulfur oxygen

Indexed keywords

EID: 0000824759     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0166-1280(96)05023-3     Document Type: Article

References (33)

1. R.I. Huxtable, The Biochemistry of Sulfur, Plenum, NY, 1986.
2. (a) F. Challenger, M.I. Simpson, J. Chem. Soc. 43 (1948) 1591;
3. (b) J.E. Lovelock, R.J. Maggs, R.A. Rasmussen, Nature 237 (1972) 452.
4. A.G. Howard, D.W. Russell, Anal. Chem. 67 (1995) 1293.
5. A. Kucsman, I. Kapovits, in: F. Bernardi, I.G. Csizmadia, A. Mangini (Eds.), Organic Sulfur Chemistry. Studies in Organic Chemistry, Vol. 19, Elsevier Press, NY, 1985, Chap. 4, pp. 191-295.
6. (a) F.T. Burling, B.M. Goldstein, Acta Cryst. B49 (1993) 738;
7. (b) F.T. Burling, B.M. Goldstein, J. Am. Chem. Soc. 114 (1992) 2313.
8. L. Pauling, The Nature of the Chemical Bond, Cornell University Press, NY, 1960.
9. (a) J.G. Angyan, A. Kucsman, R.A. Poirer, I.G. Csizmadia, J. Mol. Struct. (Theochem) 123 (1985) 189;
10. (b) J.G. Angyan, R.A. Poirer, A. Kucsman, I.G. Csizmadia, J. Am. Chem. Soc. 190 (1987) 2237.
11. (a) G.D. Markham, C.W. Bock, J. Phys. Chem. 97 (1993) 5562;
12. (b) G.D. Markham, C.W. Bock, J. Phys. Chem. 99 (1995) 10118;
13. (c) G.D. Markham, C.W. Bock, Struct. Chem. 99 (1996) 281.
14. (a) M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.-W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart, J.A. Pople, GAUSSIAN 92, Rev. C, Gaussian Inc., Pittsburgh, PA. 1992;
15. (b) M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Boresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Rev. B.2, Gaussian Inc., Pittsburgh, PA, 1995.
16. C. Møller, M.S. Plesset, Phys. Rev. 46 (1934) 618.
17. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
18. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
19. M.S. Gordon, Chem. Phys. Lett. 76 (1980) 163.
20. P.C. Hariharan, J.A. Pople, Theor. Chim. Acta 28 (1973) 213.
21. W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56 (1972) 2257.
22. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
23. W.J. Hehre, L. Radom, P.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, John Wiley and Sons, NY, 1986.
24. R.F.W. Bader, Atoms in Molecules, A Quantum Theory, Oxford University Press, Oxford, UK, 1990.
25. J. Cioslowski, A. Nanayakkara, H. Challacombe, Chem. Phys. Lett. 203 (1993) 137.
26. J. Cioslowski, Chem. Phys. Lett. 219 (1994) 151.
27. J. Cioslowski, Chem. Phys. Lett. 194 (1992) 73.
28. J. Cioslowski, S.T. Mixon, J. Am. Chem. Soc. 113 (1991) 4142.
29. (a) E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1;
30. (b) A.E. Reed, L.A. Curtiss, F. Weinhold, Chem. Rev. 88 (1988) 899.
31. J.E. Carpenter, F. Weinhold, J. Mol. Struct. (Theochem.) 169 (1988) 41.
32. A.E. Reed, L.A. Curtiss, F. Weinhold, Chem. Rev. 88 (1988) 899.
33. A.E. Reed, F. Weinhold, J. Chem. Phys. 4066 (1983) 78.