Ab initio calculations and vibrational spectra of 5-methoxy indole

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 53, Issue 4 PART A, 1997, Pages 575-588

  Suwaiyan, A ^a   Morsy, M A ^a  

^a KING FAHD UNIVERSITY OF PETROLEUM AND MINERALS   (Saudi Arabia)

Author keywords

Force fields; FT IR spectra; Indoles

Indexed keywords

EID: 0041761050     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/s1386-1425(96)01817-3     Document Type: Article

References (33)

1. B. Pullman and A. Pullman, Quantum Biochemistry, Wiley, New York, 1963.
2. M. Majoube and G. Vergoten, J. Raman Spectrosc., 23 (1992) 431.
3. J. Wiórkiewicz-Kuczera and M. Karplus, J. Am. Chem. Soc., 112 (1990) 5324.
4. A. Suwaiyan, R. Zwarich and N. Baig, J. Raman Spectrosc., 21 (1990) 243.
5. A. Suwaiyan and R. Zwarich, Spectrochim. Acta, 42A (1986) 1017.
6. A. Suwaiyan, Spectrochim. Acta, 42A (1986) 1021.
7. H. Lami, J. Chem. Phys., 67 (1977) 3274.
8. Y. Nlbu, H. Abe, N. Mikami and M. Ito, J. Phys. Chem., 87 (1983) 3898.
9. (a) J.M. Hollas, Spectrochim. Acta, 19 (1963) 753;
10. (b) A. Mani and J.R. Lombardi, J. Mol. Spectrosc., 31 (1969) 308.
11. M. Martinaud and A. Kadiri, Chem. Phys., 28 (1978) 473.
12. H. Takeuchi and I. Harada, Spectrochim. Acta, 42A (1986) 1069.
13. N.K. Sanyal, S.L. Srivastava and S.R. Tripathi, Spectrochim. Acta, 38A (1982) 933.
14. A. Lautié, M.F. Lautié, A. Gruger and S.A. Fakhri, Spectrochim. Acta, 36A (1980) 85.
15. G.Y. Sarkis and H.T. Al-Badri, J. Heterocyclic Chem., 17 (1980) 813.
16. A.Y. Hirakawa, Y. Nishimura, T. Matsumoto, M. Nakanishi and M. Tsuboi, J. Raman Spectrosc., 7 (1978) 282.
17. M. Bernard-Houplain and C. Sandorfy, Can. J. Chem., 51 (1972) 1075.
18. I.L. Kalre, K. Britts and P. Gum, Acta Crystallogr., 17 (1964) 496.
19. N. Fuson, M. Josien, R.L. Powell and E. Utterback, J. Chem. Phys., 20 (1952) 145.
20. Gaussian 92/DFT, Revision G. 3, M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.W. Wong, J.B. Foresman, M.A. Robb, M. Head-Gordon, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, Gaussian, Pittsburgh PA, 1993.
21. G. Fogarasi and P. Pulay, Vibrational Spectra and Structure, Vol. 14, Elsevier, Amsterdam, 1985.
22. J.S. Binkley, J.A. Pople and W.J. Hehre, J. Am. Chem. Soc., 102 (1980) 939.
23. HyperChem ver. 4 runs under Microsoft® Windows™, Hypercube, Waterloo, Ontario, Canada, 1994.
24. The freqchk utility under windows has two distinct modes of operations: (a) Retrieving frequency and thermodynamics data from a checkpoint file, or (b) Preparing a molecule file and a script file for the HyperChem program to be animated. Unfortunately, the operation (b) was not working properly for the bigger molecules, while the other operation showed no complications. The operation (a) is therefore used to generate a text file that was transformed by us to the proper format needed for animation using HyperChem with the help of FORTRAN program built by us.
25. James B. Foresman and Æleen Frisch, in Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Gaussian, Pittsburgh, PA, 1993.
26. G. Pongor, G. Fogarasi and J.E. Boggs, J. Mol. Spectrosc., 114 (1985) 445.
27. G. Pongor, G. Fogarasi and J.E. Boggs, J. Am. Chem. Soc., 107 (1985) 6487.
28. Y. Xie, K. Fan and J.E. Boggs, Mol. Phys., 58 (1986) 401.
29. K. Fan, Y. Xie and J.E. Boggs, Theochem., 136 (1986) 339.
30. C. Reichardt, Solvent Effects in Organic Chemistry, Verlag Chemi, Weinheim, New York, 1979.
31. A. Lautie and A. Novak, J. Chim. Phys., 69 (1972) 1332; Canad. J. Spectrosc., 17 (1972) 113.
32. A. Lautie and A. Novak, J. Chim. Phys., 69 (1972) 1332; Canad. J. Spectrosc., 17 (1972) 113.
33. R. Barraza, M. Campos-Vallette, K. Figueroa, V. Manaiquezand and V. Vargas C., Spectrochim Acta, 46A (1990) 1375.