Ab initio and DFT calculations for the structure and vibrational spectra of cyclopentene and its isotopomers

Journal of Molecular Structure

Volumn 830, Issue 1-3, 2007, Pages 46-57

  Al Saadi, Abdulaziz A ^a   Laane, Jaan ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

Author keywords

Ab initio calculations; Cyclopentene; DFT calculations; Structure; Vibrational spectra

Indexed keywords

ISOMERS; NATURAL FREQUENCIES; OLEFINS; PROBABILITY DENSITY FUNCTION;

AB INITIO CALCULATIONS; CYCLOPENTENE; DFT CALCULATIONS; VIBRATIONAL SPECTRA;

MOLECULAR STRUCTURE;

EID: 33846804199     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2006.06.030     Document Type: Article

References (23)

1. Arp Z., Herrebout W.A., Laane J., and Van der Veken B.J. J. Phys. Chem. 104 (2000) 5222
2. Autrey D., and Laane J. J. Phys. Chem. 105 (2001) 6894
3. Autrey D., Yang J., and Laane J. J. Mol. Struct. 661 (2003) 23
4. Autrey D., Haller K., Laane J., Mlynek C., and Henning H. J. Phys. Chem. 108 (2004) 403
5. Mlynek C., Henning H., Yang J., and Laane J. J. Mol. Struct. 742 (2005) 161
6. Laane J., and Lord R.C. J. Chem. Phys. 47 (1967) 4941
7. Bauman L.E., Killough P.M., Cooke J.M., Villarreal J.R., and Laane J. J. Phys. Chem. 86 (1982) 2000
8. Chao T.H., and Laane J. Chem. Phys. Lett. 14 (1972) 595
9. Rathjens Jr. G.W. J. Chem. Phys. 36 (1962) 2401
10. Butcher S.S., and Costain C.C. J. Mol. Spectrosc. 15 (1965) 40
11. Ueda T., and Shimanouchi T. J. Chem. Phys. 47 (1967) 5018
12. Davis M.I., and Muecke T.W. J. Phys. Chem. 74 (1970) 529
13. Villarreal J.R., Bauman L.E., Laane J., Harris W.C., and Bush S.F. J. Chem. Phys. 63 (1975) 3727
14. Villarreal J.R., Bauman L.E., and Laane J. J. Phys. Chem. 80 (1976) 1172
15. Villarreal J.R., Laane J., Bush S.F., and Harris W.C. Spectrochim. Acta 35A (1979) 331
16. Allen W.D., Csaszar A.G., and Horner D.A. J. Am. Chem. Soc. 114 (1992) 6834
17. De Alti G., and Decleva P. J. Mol. Struct. 41 (1977) 299
18. Saebo S., Cordell F.R., and Boggs J. J. Mol. Struct. (Theochem.) 104 (1983) 221
19. Lapouge C., Cavagnat D., Gorse D., and Pesquer M. J. Phys. Chem. 99 (1995) 2996
20. Leong M.K., Mastryukov V.S., and Boggs J.E. J. Mol. Struct. 445 (1998) 149
21. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, revision C.2, Gaussian, Inc., Wallingford CT, 2004.
22. Rosas R.L., Cooper C., and Laane J. J. Phys. Chem. 94 (1990) 1830
23. J.R. Villarreal, Ph.D. Thesis, Department of Chemistry, Texas A&M University, 1976.