Ab initio study on the internal rotation of five π-conjugated hydrocarbons at MP2 level

International Journal of Quantum Chemistry

Volumn 69, Issue 5, 1998, Pages 659-667

  Gong, Xuedong ^a   Xiao, Heming ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Ab initio method; Conjugated hydrocarbon; Energy barrier; Geometry; Internal rotation

Indexed keywords

EID: 0006204021     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1998)69:5<659::AID-QUA4>3.0.CO;2-U     Document Type: Article

References (29)

1. S. Skaarup, J. E. Boggs, and P. N. Skancke, Tetrahedron 32, 1179 (1976).
2. C. W. Bock and Y. N. Panchenko, J. Mol. Struct. 187, 69 (1989).
3. J. E. Rice, B. Liu, T. J. Lee, and C. M. Rohlfing, Chem. Phys. Lett. 161, 277 (1989).
4. I. L. Alberts and H. F. Schaefer III, Chem. Phys. Lett. 161, 375 (1989).
5. K. B. Wiberg and R. E. Rosenberg, J. Am. Chem. Soc. 112, 1509 (1990).
6. K. Kavana-Saebø, S. Saebø, and J. E. Boggs, Theochem 106, 259 (1984).
7. (a) J. E. Almlof, P. V. Isacsson, P. J. Mjoberg, and M. Ralowski, Chem. Phys. Lett. 26, 215 (1974)
8. (b) L. A. Carreira and T. G. Towns, J. Chem. Phys. 63, 5283 (1975)
9. (c) J. M. Hollas, H. Musa, T. Ridley, P. H. Turner, K. H. Weisenberger, and V. Fawcett, J. Mol. Spectrosc. 94, 437 (1982)
10. (d) W. Caminati, B. Vogelsanger, and A. Bauder, J. Mol. Spectrosc. 128, 384 (1988).
11. C. W. Bock, M. Trachtman, and P. George, Chem. Phys. 93, 431 (1985).
12. R. Hargitai, P. G. Szalay, G. Pongor, and G. Fogarasi, J. Mol. Struct. (Theochem) 306, 293 (1994).
13. S. Tsuzuki, K. Tanake, and E. Osawa, J. Phys. Chem. 94, 6175 (1990).
14. (a) P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964)
15. (b) W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965)
16. (c) R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, U.K., 1989)
17. (d) J. Labanowski and J. Andzelm, Eds., Density Functional Methods in Chemistry (Springer-Verlag, New York, 1991).
18. X. Gong and H. Xiao, J. Comput. Chem., submitted.
19. G. Fogarasi, R. Liu, and P. Pulay, J. Phys. Chem. 97, 4036 (1993).
20. J. A. Pople and D. L. Beveridge, Approximate Molecular Orbital Theory (McGraw-Hill, New York, 1970).
21. C. Møller and M. S. Plesset, Phys. Rev. 46, 678 (1934).
22. H. B. Schlegel, J. Comput. Chem. 3, 214 (1982).
23. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, 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, and J. A. Pople, Gaussian 92/DFT, Revision F.2 (Gaussian, Inc., Pittsburgh, PA, 1993).
24. L. A. Carreira, J. Chem. Phys. 62, 3851 (1975).
25. Y. N. Panchenko, V. I. Pupyshev, A. V. Abramenkov, M. Traetteberg, and S. J. Cyvin, J. Mol. Struct. 130, 355 (1985).
26. M. E. Squillacote, T. C. Semple, and P. W. Miu, J. Am. Chem. Soc. 107, 6842 (1985).
27. W. Haugen and M. Traetteberg, Acta Chem. Scand. 20, 1726 (1966).
28. C. F. Aten, L. Hedgerg, and K. Hedberg, J. Am. Chem. Soc. 90, 2463 (1968).
29. M. Traetteberg, G. Paulen, S. J. Cyvin, Y. N. Panchenko, and V. I. Mochalov, J. Mol. Struct. 116, 141 (1984).