Ab initio study of trimethyl phosphate: Conformational analysis, dipole moments, vibrational frequencies, and barriers for conformer interconversion

Journal of Physical Chemistry A

Volumn 101, Issue 13, 1997, Pages 2459-2464

  George, Lisa ^a   Viswanathan, K S ^b   Singh, Surjit ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY MADRAS   (India)

^b INDIRA GANDHI CENTRE FOR ATOMIC RESEARCH   (India)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; CONFORMATIONS; ELECTRON ENERGY LEVELS; MOLECULAR VIBRATIONS;

CONFORMER INTERCONVERSION; RESTRICTED HARTREE FOCK (RHF) METHOD; TRIMETHYL PHOSPHATE;

PHOSPHATES;

EID: 0031094754     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9625570     Document Type: Article

References (18)

1. Mortimer, F. S. Spectrochim. Acta 1957, 9, 270.
2. Maiants, L. S.; Popov, E. M.; Kabachnik, M. I. Opt. Spectrosc. 1959, 7, 108.
3. Popov, E. M.; Kabachnik, M. I.; Mayants, L. S. Russ. Chem. Rev. 1961, 30, 362.
4. Herail, F. M. J. Chim. Phys. Phys.-Chim. Biol. 1971, 68, 274.
5. Khetrapal, C. L.; Govil, G.; Yeh, H. J. C. J. Mol. Struct. 1984, 116, 303.
6. Van Wazer, J. R.; Ewig, C. S. J. Am. Chem. Soc. 1986, 108, 4354.
7. Taga, K.; Hirabayashi, N.; Yoshida, T.; Okabayashi, H. J. Mol. Struct. 1989, 212, 157.
8. Lisa, G.; Sankaran, K.; Viswanathan, K. S.; Mathews, C. K. Appl. Spectrosc. 1994, 47, 8.
9. Sablinskas, V.; Horn, A.; Klaeboe, P. J. Mol. Struct. 1995, 349, 157.
10. Vidya, V.; Sankaran, K.; Viswanathan, K. S. Chem. Phys. Lett. 1996, 258, 113.
11. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A., Gaussian, Inc., Pittsburgh, PA, 1992.
12. Raevsky, O. A. J. Mol. Struct. 1973, 19, 275.
13. Minkin, V. I.; Osipov, O. A.; Zhdanov, Yu. A. Dipole Moments in Organic Chemistry, Plenum Press: New York, 1970.
14. Lisa G.; Sankaran, K.; Viswanathan, K. S.; Mathews, C. K. Appl. Spectrosc. 1994, 48, 801.
15. Lisa G.; Sankaran, K.; Viswanathan, K. S.; Mathews, C. K. Spectrochim. Acta 1995, 51A, 587.
16. Lisa G. Ph. D. Thesis, University of Madras, 1993.
17. Hehre, W. J.; Radom, L.; Schleyer, P. R.; Pople, J. A. Ab initio Molecular Orbital Theory; John Wiley & Sons: New York, 1986.
18. Barnes, A. J. In Matrix Isolation Spectroscopy; Barnes, A. J., Orville-Thomas, W. J., Muller, A., Gaufres, R., Eds.; D. Reidel Publishing Co.: Holland, 1981; Chapter 23.