A comparison of C-C rotational barrier in [2]staffane, [2]tetrahedrane and ethane

Chemical Physics Letters

Volumn 466, Issue 1-3, 2008, Pages 32-36

  Ebrahimi, A ^a   Habibi, S M ^a   Sanati, A ^a   Mohammadi, M ^a  

^a UNIVERSITY OF SISTAN AND BALUCHESTAN   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

EQUATIONS OF STATE; FLOW INTERACTIONS; ROTATION;

BASIS SETS; BOND CRITICAL POINTS; ELECTRON CHARGE DENSITIES; HINDERED ROTATIONS; HYPERCONJUGATION; INTERNAL ROTATIONS; ROTATIONAL BARRIERS; SINGLE BONDS; STERIC EFFECTS;

ETHANE;

EID: 55649091420     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.10.037     Document Type: Article

References (34)

1. Payne P.W., and Allen L.C. In: Schaefer III H.F. (Ed). Modern Theoretical Chemistry (1977), Plenum Press, New York and London
2. Wiberg K.B. In: Schleyer P.v.R. (Ed). Encyclopedia of Computational Chemistry (1998), John Wiley & Sons, Berlin
3. Franco M.L., Ferreira D.E.C., Santos H.F.D., and Almeida W.B.D. J. Chem. Theory Comput. 4 (2008) 728
4. Sinha R.K., Singh B.P., and Kundu T. Theor. Chem. Acc. 121 (2008) 59
5. Pophristic V., Goodman L., and Wu C.T. J. Phys. Chem. A 105 (2001) 7454
6. Chen C.-C., and Bozzelli J.W. J. Phys. Chem. A 107 (2003) 4531
7. Sadlej-Sosnowska N. J. Phys. Chem. A 107 (2003) 8671
8. Murcko M.A., Castejon H., and Wiberg K.B. J. Phys. Chem. 100 (1996) 16162
9. Sadlej-Sosnowska N., Dobrowolski J.C., Oziminski W.P., and Mazurec A.P. J. Phys. Chem. A 106 (2002) 10554
10. Kemp J.D., and Pitzer K.S. J. Chem. Phys. 4 (1936) 749
11. Goodman L., and Gu H. J. Chem. Phys. 109 (1998) 72
12. Goodman L., Gu H., and Pophristic V. J. Chem. Phys. 110 (1999) 4268
13. Goodman L., Pophristic V., and Weinhold F. Acc. Chem. Res. 32 (1999) 983
14. Reed A.E., and Weinhold F. Isr. J. Chem. 31 (1991) 277
15. Pophristic V., and Goodman L. Nature 411 (2001) 565
16. Weinhold F. Angew. Chem., Int. Ed. 42 (2003) 4188
17. Mo Y., Wu W., Song L., Lin M., Zhang Q., and Gao J. Angew. Chem., Int. Ed. 43 (2004) 1986
18. Bickelhaupt F.M., and Baerends J.E. Angew. Chem., Int. Ed. 42 (2003) 4183
19. Mo Y., and Gao J. Acc. Chem. Res. 40 (2007) 113
20. Seminar J., Politzer P., Soscun H., Zacarías AG., and Castro M. Inter. J. Quant. Chem.: Quant. Chem. Symp. 30 (1996) 1351
21. Zefirov N.S., Koz'min A.S., and Abramenkov A.V. Russ. Chem. Rev. 47 (1978) 163
22. Bader R.F.E. Chem. Rev. 91 (1991) 893
23. Baders R.F.E. Atoms in Molecules. A Quantum Theory (1990), Oxford, Clarendon
24. Reed A.E., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 899
25. M.J. Frisch et al., Gaussian 03 (Revision B.03), Gaussian, Inc, Pittsburgh, PA, 2003.
26. Backe A.D. J. Chem. Phys. 98 (1993) 5648
27. Moller C., and Plesset M.S. Phys. Rev. 46 (1934) 618
28. Adamo C., and Bareno V. J. Chem. Phys. 108 (1998) 664
29. Burke K., Peredew J.P., Wang Y., Dobson J.F., Vignale G., and Das M.P. Electronic Density Functional Theory: Recent Progress and New Directions (1998), Plenum Press, New York
30. Peredew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
31. Giesen D.J., and Phillips J.A. J. Phys. Chem. A 107 (2003) 4009
32. Pople J.A., Head-Gordon M., and Raghavachari K. J. Chem. Phys. 87 (1987) 5968
33. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1.
34. Biegler-König F., Schönbohm J., and Bayles D.J. Comput. Chem. 22 (2001) 545