A Density Functional Theory-Derived Force Field for 3-Ethylindole. Use of the Ultraviolet Resonance Raman Intensities to Check the Vibrational Analysis Accuracy

Journal of Raman Spectroscopy

Volumn 29, Issue 5, 1998, Pages 343-351

  Gallouj, H ^a   Lagant, P ^a   Vergoten, G ^a  

^a UNIV LILLE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS;

AB INITIO STUDY; ANALYSIS ACCURACY; DENSITY-FUNCTIONAL-THEORY; FORCEFIELDS; RAMAN INTENSITIES; RESONANCE RAMAN; ULTRAVIOLET RESONANCE RAMAN; VIBRATIONAL ANALYSIS; VIBRATIONAL WAVENUMBERS;

DENSITY FUNCTIONAL THEORY;

EID: 0005437376     PISSN: 03770486     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1097-4555(199805)29:5<343::aid-jrs237>3.0.co;2-6     Document Type: Article

References (39)

1. A. Leutié, M. F. Lautié, A. Gruger, S. A. Fakhri, Spectrochim. Acta, Part A. 36, 85 (1980).
2. H. Takeuchi and I. Harada, Spectrochim. Acta, Part A, 42, 1069 (1986).
3. W. B. Collier, J. Chem. Phys. 88, 7295 (1988).
4. M. Majoube and G. Vergoten, J. Raman Spectrosc. 23, 431 (1992).
5. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
6. N. C. Handy, D. J. Tozer, G. J. Laming, C. W. Murray and R. D. Amos, Isr. J. Chem. 33, 243 (1993).
7. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, Gaussian 94. Gaussian, Pittsburgh, PA (1995).
8. P. J. Stevens, F. J. Devlin, C. F. Chabalowski and M. J. Frish, J. Phys. Chem., 98, 11623 (1984).
9. A. Allouche and J. Pourcin, Spectrochim. Acta, Part A 49, 571 (1993).
10. P. Lagant, H. Gallouj and G. Vergoten, J. Mol. Struct. 372, 53 (1995).
11. B. Khawas, Indian J. Phys. A 59, 219 (1985).
12. T. Miura, H. Takeuchi and I. Harada, Biochemistry 27, 88 (1988).
13. B. Albinson, M. Kubista, B. Nordén and E. W. Thulstrup, J. Phys. Chem. 93, 6646 (1989).
14. A. Sawaiyan and R. Zwarich, Spectrochim. Acta, Part A 42, 1017 (1986).
15. A. Lautié and A. Novak, J. Chem. Phys. 56, 2479 (1972).
16. M. Bernard-Houplainand and C. Sandorfy, Can. J. Chem. 51, 1075 (1973).
17. W. B. Fischer and H. E. Eysel, Spectrochim. Acta, Part A 48, 725 (1992).
18. A. Y. Hirakawa, Y. Nishumura, T. Matsumoto, M. Nakanishi and M. Tsuboi, J. Raman Spectrosc. 7, 282 (1978).
19. E. B. Wilson, Jr, J. C. Decuis and P. C. Cross, Molecular Vibration. McGraw-Hill, New York (1955).
20. R. G. Efremov, A. V. Feofanov and I. R. Nabiev, J. Raman Spectrosc. 23, 69 (1992).
21. I. Harada, T. Miura and H. Takeuchi, Spectrochim. Acta, Part A 42, 307 (1986).
22. R. P. Rava and T. G. Spiro, J. Phys. Chem. 89, 1856 (1985).
23. T. L. Smithson, R. A. Shaw and H. Wieser, J. Chem. Phys., 81, 4281 (1984).
24. R. Bersohn, U. Even and J. Jortner, J. Chem. Phys. 80, 1050 (1984).
25. P. S. Song and W. E. Kurtin, J. Am. Chem. Soc. 91, 4892 (1969).
26. Y. Yamamoto and J. Tanaka, Bull. Chem. Soc. Jpn., 45, 1362 (1972).
27. P. A. Fodor, R. A. Copeland, C. A. Grygon and T. G. Spiro, J. Am. Chem. Soc. 111, 5509 (1989).
28. S. A. Asher, M. Ludwig and C. R. Johnson, J. Am. Chem. Soc. 108, 3197 (1986).
29. C. S. Yang Wang and T. G. Spiro, J. Raman Spectrosc. 21, 435 (1990).
30. J. A. Sweeney and S. A. Asher, J. Phys. Chem., 94 4784 (1990).
31. S. V. Konev, Fluorescence and Phosphorescence of Proteins and Nucleic Acids. Plenum Press, New York (1967).
32. G. Weber, Biochem. J. 75, 335 (1960).
33. L. D. Zeigler and B. S. Hudson, in Excited States, edited by E. C. Lim, Vol V, p. 41. Academic Press, New York (1982).
34. I. Weinryb and R. F. Steiner, in Excited States of Proteins and Nucleic Acids, edited by R. F. Steiner and I. Weinryb, p. 277. Plenum Press, New York (1971).
35. J. K. Platt and H. B. Klevens, Chem. Rev. 41 301 (1947).
36. I. N. Levine, Quantum Chemistry, 2nd ed. p. 439. Allyn and Bacon, Boston (1974).
37. W. L. Peticolas and T. Rush, J. Comput. Chem. 10, 1261 (1995).
38. P. Lagant, P. Derreumaux, G. Vergoten and W. L. Peticolas, J. Comput Chem. 12, 731 (1991).
39. P. Lagant, A. Elass, M. Dauchez, G. Vergoten and W. L. Peticolas, Spectrochim. Acta, Part A 48, 1323 (1992).