DFT studies of the structure and vibrational assignments of 4-hydroxy quinazoline and 2-hydroxy benzimidazole

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 66, Issue 4-5, 2007, Pages 1082-1090

  Krishnakumar, V ^a   Muthunatesan, S ^b  

^a PERIYAR UNIVERSITY   (India)

^b Government Arts College   (India)

Author keywords

2 Hydroxy benzimidazole; 4 Hydroxy quinazoline; DFT calculation; Vibrational analysis

Indexed keywords

2-HYDROXY BENZIMIDAZOLE; 4-HYDROXY QUINAZOLINE; DENSITY FUNCTIONAL THEORY; VIBRATIONAL ANALYSIS;

COMPUTATIONAL METHODS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY;

NITROGEN COMPOUNDS;

2 HYDROXY BENZIMIDAZOLE; 2-HYDROXY BENZIMIDAZOLE; 4 HYDROXYQUINAZOLINE; 4-HYDROXYQUINAZOLINE; BENZIMIDAZOLE; BENZIMIDAZOLE DERIVATIVE; HYDROXYL RADICAL; QUINAZOLINONE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; INFRARED SPECTROSCOPY; RAMAN SPECTROMETRY; VIBRATION;

BENZIMIDAZOLES; HYDROXYL RADICAL; MODELS, CHEMICAL; QUINAZOLINONES; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; VIBRATION;

EID: 33847280843     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2006.04.044     Document Type: Article

References (19)

1. Collier W.B., and Clotts T.D. Spectrochim. Acta A 51 (1995) 1255
2. Collier W.B., and Clotts T.D. Spectrochim. Acta A 51 (1995) 1291
3. Podunavac-Kuzmonovic S.O., Leovac L.M., Perisicjanjic N.U., Rogan J., Balaz J., and Serb J. Chem. Soc. 64 5-6 (1999) 381
4. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheesman J.R., Zakrzewski V.G., Montgomery Jr. J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Roga N., Salvador P., Dannenberg J.J., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Baboul A.G., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Penng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Andres J.L., Gonzalez C., Head-Gordon M., Replogle E.S., and Pople J.A. Gaussian 98, Revision A. 11.4 (2002), Gaussian Inc., Pittsburgh, PA
5. Becke A.D. Phys. Rev. A 38 (1988) 3098
6. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1998) 785
7. Pulay P., Fogarasi G., Pang F., and Boggs J.E. J. Am. Chem. Soc. 101 (1979) 2550
8. Pulay P., Fogarasi G., Pongor G., Boggs J.E., and Vargha A. J. Am. Chem. Soc. 105 (1983) 7037
9. Sundius T. J. Mol. Struct. 218 (1990) 321
10. MOLVIB: a program for Harmonic force field calculations, QCPE program no. 604, 1991.
11. Sundius T. Vib. Spectrosc. 29 (2002) 89
12. Polavarapu P.L. J. Phys. Chem. 94 (1990) 8106
13. Keresztury G., Holly S., Varga J., Besenyei G., Wang A.V., and Durig J.R. Spectrochim. Acta 49A (1993) 2007
14. Keresztury G. Raman spectroscopy: theory. In: Chalmers J.M., and Griffiths P.R. (Eds). Handbook of Vibrational Spectroscopy vol. 1 (2002), Wiley 71
15. Rauhut G., and Pulay P. J. Phys. Chem. 99 (1995) 3093
16. Sathyanarayana D.N. Vibrational Spectroscopy-Theory and Applications. 2nd ed. (2004), New Age International (p) Limited Publishers, New Delhi
17. George W.O., and Cintyne P.S. In: Mowthrope D.J. (Ed). Infrared Spectroscopy (1987), John Wiley & Sons, UK
18. Socrates G. Infrared Raman Characteristic Group Frequencies. 3rd ed. (2001), Wiley, Chichester (tables and charts)
19. Klots T.D., Devlin P., and Collier W.B. Spectrichim. Acta A 53 (1997) 2445