Prediction of the Molecular Structure, Internal Rotational Barriers and Vibrational Frequencies of Formamide by Non-local Density Functional Theory

Abstract

A state-of-the-art non-local density functional study of formamide is reported and compared with experimental molecular structure, internal rotational barriers and vibrational frequencies.

References

1. T. Zeigler, Chem. Rev., 1991, 91, 651.
2. J. W. Andzelm and E. Eimmer, J. Chem. Phys., 1992, 96, 1280.
3. N. L. Allinger, R. S. Grev, B. F. Yates and H. F. Schaeffer III, J. Am. Chem. Soc., 1990, 112, 114.
4. J. Bojarath, D. H. Kitson, G. Fitzgerald, J. W. Andzelm, J. Kraut and A. T. Hagler, Proteins, 1991, 9, 217.
5. C. C. Costain and J. M. Dowling, J. Chem. Phys., 1953, 32, 158.
6. R. J. Kurland and E. B. Wilson, J. Chem. Phys., 1957, 27, 585.
7. T. Drakenberg and S. Forsen, J. Phys. Chem., 1970, 74, 1.
8. C. L. Brummel, M. Shen, K. B. Hevelt and L. A. Philips, J. Opt. Soc. Am., 1994, B11, 176 and references cited therein.
9. N. Burton, S. S.-L. Chiu, M. M. Davidson, D. V. S. Green, I. H. Hillier, J. J. W. McDouall and M. A. Vincent, J. Chem. Soc., Faraday Trans. 2, 1993, 89, 2631.
10. F. Sim, A. St-Amant, I. Papai and D. H. Salahub, J. Am. Chem. Soc., 1992, 114, 4391.
11. D. A. Dixon and N. Matsuzawa, J. Phys. Chem., 1994, 98, 3967 and references cited therein.
12. J. Florian and N. Matsuzawa, J. Phys. Chem., 1994, 98, 3681.
13. X. C. Wang, J. Nichols, M. Feyereisen, M. Gutowski, J. Boatz, A. D. J. Haymet and J. Simons, J. Phys. Chem., 1991, 95, 10 419.
14. K. B. Wiberg and C. M. Breneman, J. Am. Chem. Soc., 1992, 114, 831.
15. A. D. Becke, J. Chem. Phys., 1993, 98, 5648.