Theoretical study of the structure and vibrational spectrum of N,N-dimethylformamide

Journal of Physical Chemistry

Volumn 100, Issue 42, 1996, Pages 16822-16827

  Zhou, Xuefeng ^a   Krauser, Joel A ^a   Tate, Dennis R ^a   VanBuren, Alex S ^a   Clark, Jeffrey A ^a   Moody, Paula R ^a   Liu, Ruifeng ^a  

^a EAST TENNESSEE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000470438     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp960170r     Document Type: Article

References (37)

1. Lii, J.-H.; Allinger, N. L. J. Comput. Chem. 1991, 12, 186.
2. Dimitrov, V. S.; Ladd, J. A. J. Mol. Struct. 1987, 159, 107.
3. Kaufman, G.; Leroy, M. J. F. Bull. Soc. Chim. Fr. 1967, 402.
4. Durgaprasad, G.; Sathyanarayana, D. N.; Patel, C. C. Bull. Chem. Soc. Jpn. 1971, 44, 316.
5. Jao, T. C.; Scott, I.; Steele, D. J. Mol. Spectrosc. 1982, 92, 1.
6. Steele, D.; Quatermain, A. Spectrochim. Acta 1987, 43A, 781.
7. Jones, R. L. J. Mol. Spectrosc. 1963, 11, 411.
8. Randall, E. W.; Yoder, C. M. S.; Zuckerman, J. J. Inorg. Chem. 1966, 5, 2240.
9. Chalapathi, V. V.; Ramaiah, K. V. Proc. Indian Acad. Sci. 1968, 68A, 109.
10. Schultz, G.; Hargittai, I. J. Phys. Chem. 1993, 97, 4966.
11. Bopp, T. T.; Balakrishnan, N. S. Mol. Cryst. Liq. Cryst. 1977, 41, 47.
12. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B. Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W. Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L. Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision B.1; Gaussian, Inc.: Pittsburgh, PA, 1995.
13. Pople, J. A.; Schlegel, H. B.; Krishnan, R.; Defrees, D. J.; Binkley, J. S.; Frisch, M. J.; Whiteside, R. A.; Hout, R. F.; Hehre, W. J. Int. J. Quant. Chem., Symp. 1981, 15, 269.
14. Becke, A. D. Phys. Rev. 1988, A38, 3098.
15. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785.
16. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1988, 157, 200.
17. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
18. Hehre, W. J.; Ditchfield, R. D.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
19. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
20. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
21. Pulay, P. Theor. Chim. Acta 1979, 50, 299.
22. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
23. Kitano, M.; Kuchitsu, K. Bull. Chem. Soc. Jpn. 1974, 47, 67.
24. Hirota, E.; Sugisaki, R.; Nielsen, C. J.; Sorensen, G. O. J. Mol. Spectrosc. 1974, 49, 251.
25. Kitano, M.; Kuchitsu, K. Bull. Chem. Soc. Jpn. 1974, 47, 631.
26. Kitano, M.; Kuchitsu, K. Bull. Chem. Soc. Jpn. 1973, 46, 3048.
27. Kitano, M.; Fukuyama, T.; Kuchitsu, K. Bull. Chem. Soc. Jpn. 1973, 46, 384.
28. Schultz, G.; Hargittai, I. J. Phys. Chem. 1995, 99, 11412.
29. Ma, B.; Lu, J.-H.; Schaefer, H. F., III; Allinger, N. L. J. Phys. Chem. 1996, 100, 8763.
30. Wiberg, K. B.; Laiding, K. E. J. Am. Chem. Soc. 1987, 109, 5935.
31. Drakenberg, T.; Forsen, S. J. Phys. Chem. 1970, 74, 1.
32. Drakenberg, T.; Dahlqvist, K.; Forsen, S. J. Phys. Chem. 1972, 76, 2178.
33. Pulay, P.; Torok, F. Acta Chim. Hung. 1965, 44, 287.
34. Keresztury, G.; Jalsovszky, G. J. Mol. Struct. 1971, 10, 304.
35. Pulay, P.; Fogarasi, G.; Pang, F.; Boggs, J. E. J. Am. Chem. Soc. 1979, 101, 2550.
36. Fogarasi, G.; Zhou, X.; Taylor, P.; Pulay, P. J. Am. Chem. Soc. 1992, 114, 8191.
37. As a referee of this paper, Prof. D. Steele kindly pointed out that he has recognized an error in his work (ref 6). The cause arose from the need at the time to compute the force field by finite perturbations of the structure. The two N-methyl bonds were cross-labeled, with drastic results on the mode mixing and severe perturbations of certain N-C/methyl deformation modes. He is grateful to Prof. G. Fogarasi, who located this elusive error.