Comparison of experimental and ab initio HF and DFT vibrational spectra of benzimidazole

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 67, Issue 3-4, 2007, Pages 628-635

  Sundaraganesan, N ^a   Ilakiamani, S ^a   Subramani, P ^a   Joshua, B Dominic ^b  

^a ANNAMALAI UNIVERSITY   (India)

^b Sri Aravindar Arts and Science College   (India)

Author keywords

Ab initio and DFT; Benzimidazole; FT IR and laser Raman spectra; Vibrational analysis

Indexed keywords

DENSITY FUNCTIONAL THEORY; FOURIER TRANSFORM INFRARED SPECTROSCOPY; RAMAN SCATTERING; VIBRATIONAL SPECTRA;

BENZIMIDAZOLE; HARMONIC VIBRATIONAL FREQUENCIES; INFRARED INTENSITIES; SPECTROGRAMS; THERMODYNAMIC FUNCTIONS;

NITROGEN COMPOUNDS;

BENZIMIDAZOLE; BENZIMIDAZOLE DERIVATIVE; CARBON;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPARATIVE STUDY; INFRARED SPECTROPHOTOMETRY; INFRARED SPECTROSCOPY; RAMAN SPECTROMETRY; TEMPERATURE; THERMODYNAMICS;

BENZIMIDAZOLES; CARBON; MODELS, CHEMICAL; SPECTROPHOTOMETRY, INFRARED; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; TEMPERATURE; THERMODYNAMICS;

EID: 34249650659     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2006.08.020     Document Type: Article

References (42)

1. Podunavac-Kuzmonovic S.O., Leovac L.M., Perisicjanjic N.V., Rogan J., Balaz J., and Serb J. Chem. Soc. 64 5/6 (1999) 381
2. Ahuja L.S., and Prasad I. Inorg. Nucl. Chem. Lett. 12 (1976) 777
3. Rao C.N.R., and Venkataraghavan R. Can. J. Chem. 42 (1964) 43
4. Suwaiyan A., Zwarich R., and Baig N. J. Raman Spectrosc. 21 (1990) 243
5. Mohan S., and Sundaraganesan N. Spectrochim. Acta 47A (1991) 1111
6. Krishnakumar V., and Ramasamy R. Spectrochim. Acta A 62 (2005) 570
7. Lee S.Y., and Boo B.H. Bull. Korean Chem. Soc. 17 (1996) 760
8. Lee S.Y., and Boo B.H. Bull. Korean Chem. Soc. 17 (1996) 754
9. Devlin F.J., Finley J.W., Stephens P.J., and Frish M.J. J. Phys. Chem. 99 (1995) 16883
10. Handy N.C., Murray C.W., and Amos R.D. J. Phys. Chem. 97 (1993) 4392
11. Handy N.C., Maslen P.E., Amos R.D., Andrews J.S., Murray C.W., and Laming G. Chem. Phys. Lett. 197 (1992) 506
12. Sundaraganesan N., Ilakiamani S., Saleem H., Wojciechowski P.M., and Michalska D. Spectrochim. Acta A 61 (2005) 2995
13. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian Inc., Wallingford, CT, 2004.
14. Schlegel H.B. Comput. Chem. 3 (1982) 214
15. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
16. Becke A.D. J. Chem. Phys. 98 (1993) 5648
17. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
18. Frisch A., Nielson A.B., and Holder A.J. GAUSSVIEW User Manual (2000), Gaussian Inc., Pittsburgh, PA
19. Palafor M.A., Nunez J.L., and Gil M. J. Mol. Struct. (Theochem) 593 (2002) 101
20. Pople J.A., Schlegel H.B., Krishnan R., Defrees D.J., Binkley J.S., Frisch M.J., Whiteside R.A., Hout R.H., and Hehre W.J. Int. J. Quantum Chem. Quantum Chem. Symp. 15 (1981) 269
21. Pople J.A., Scolt A.P., Wong M.W., and Radom L. Isr. J. Chem. 33 (1993) 345
22. Augus W.R., Ingold C.K., and Leekie A.H. J. Chem. Soc. 925 (1936)
23. Bailey C.R., Gordan R.R., and Hale J.B. J. Chem. Soc. 299 (1946)
24. Rastogi K., Palafox M.A., Tanwar R.P., and Mittal L. Spectrochim. Acta A 58 (2002) 1989
25. Krishnakumar V., and John Xavier R. Ind. J. Pure Appl. Phys. 41 (2003) 597
26. Mooney E.F. Spectrochim. Acta 20 (1964) 1343
27. Joshi G., and Singh N.L. Spectrochim. Acta 23 (1967) 1341
28. Thompson H.N., and Temple R.B. J. Chem. Soc. 1432 (1948)
29. Varsanyi G. Acta Chim. Hung. 50 (1966) 225
30. Whiffen D.H., and Thompson H.W. J. Chem. Soc. 263 (1945)
31. Tsuboi M. Spectrochim. Acta 16 (1960) 505
32. Venkateswaran C.S., and Pandya N.S. Proc. Indian Acad. Sci. A15 (1942) 390
33. Evans J.C. Spectrochim. Acta 16 (1960) 428
34. Pinchas S., Samuel D., and Weiss-Broday M. J. Chem. Soc. 1688. (1961)
35. Kahovec L., and Kohlreusch K.W.F. Monatsh. Chem. 74 (1941) 333
36. Bellamy L.J. The Infrared Spectra of Complex Molecules (1959), John Wiley, New York
37. Colthup N.B., Daly L.H., and Wiberley S.E. Introduction to Infrared and Raman Spectroscopy (1964), Academic Press, New York p. 74
38. Colthup N.B., Daly L.H., and Wiberley S.E. Introduction to Infrared and Raman Spectroscopy (1964), Academic Press, New York p. 221
39. Krishnakumar V., and John Xavier R. Ind. J. Pure Appl. Phys. 41 (2003) 95
40. Green J.G.S. Spectrochim. Acta 18 (1962) 39
41. Krishnakumar V., and John Xavier R. Spectrochim. Acta A 61 (2005) 253
42. Prystupa D.A., Anderson A., and Torrie B.K. J. Raman Spectrosc. 25 (1994) 175