FTIR and FT-Raman spectra, vibrational assignments and density functional theory calculations of 2,6-dibromo-4-nitroaniline and 2-(methylthio)aniline

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 61, Issue 8, 2005, Pages 1811-1819

  Krishnakumar, V ^a   Balachandran, V ^b  

^a NEHRU MEMORIAL COLLEGE   (India)

^b THANTHAI HANS ROEVER COLLEGE   (India)

Author keywords

2,6 Dibromo 4 nitroaniline; 2 (Methylthio)aniline; Density functional theory; Vibrational assignments; Vibrational spectra

Indexed keywords

ALGORITHMS; DATA ACQUISITION; FOURIER TRANSFORM INFRARED SPECTROSCOPY; LEAST SQUARES APPROXIMATIONS; PROBABILITY DENSITY FUNCTION; RAMAN SCATTERING;

2,6-DIBROMO-4-NITROANILINE; 2-(METHYLTHIO)ANILINE; VIBRATIONAL ASSIGNMENTS; VIBRATIONAL SPECTRA;

ORGANIC COMPOUNDS;

2 (METHYLTHIO)ANILINE; 2,6 DIBROMO 4 NITROANILINE; 2,6-DIBROMO-4-NITROANILINE; 2-(METHYLTHIO)ANILINE; ANILINE; ANILINE DERIVATIVE; BROMINE; NITROANILINE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; INFRARED SPECTROSCOPY; METHODOLOGY; RAMAN SPECTROMETRY;

ANILINE COMPOUNDS; BROMINE; MODELS, CHEMICAL; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; SOFTWARE; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN;

EID: 17844368356     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2004.07.012     Document Type: Article

References (20)

1. A. Altun, K. Gölcük, and M. Kumru J. Mol. Struct. (Theochem) 625 2003 17
2. M.J. Frisch, G.W. Trucks, H.B. Schlegal, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, A.J. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Menncci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokurma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malick, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. AI-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andress, C. Gonzalez, M. Head-Gordon, E.S. Reploghe, J.A. Pople, Gaussian 98, Revision A.11.4, Gaussian, Inc., Pittsburgh, PA, 2002.
3. A.D. Becke J. Chem. Phys. 98 1993 5648
4. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1998 785
5. G. Fogarasi, X. Zhou, P.W. Taylor, and P. Pulay J. Am. Chem. Soc. 114 1992 8191
6. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1995 3093
7. T. Sundius, J. Mol. Struct. 218 (1990) 321; MOLVIB: A Program for Harmonic force field calculations, QCPE Program No. 604 (1991).
8. T. Sundius, J. Mol. Struct. 218 (1990) 321; MOLVIB: A Program for Harmonic force field calculations, QCPE Program No. 604 (1991).
9. T. Sundius Vib. Spectrosc. 29 2002 89
10. G. Keresztury, S. Holly, J. Varga, G. Besenyei, A.Y. Wang, and J.R. Durig Spectrochim. Acta 49A 1993 2007
11. M.E. Vaschetto, B.A. Retamal, and A.P. Monkman J. Mol. Struct. (Theochem) 468 1999 209
12. A. Altun, K. Gölcük, and M. Kumru J. Mol. Struct. (Theochem) 637 2003 155
13. W.B. Tzeng, K. Narayanan, J.L. Lin, and C.C. Tung Spectrochim. Acta 55A 1999 153
14. W.B. Tzeng, K. Narayanan, K.C. Shieh, and C.C. Tung J. Mol. Struct. (Theochem) 428 1998 231
15. M.A. Palafox, and F.J. Melendez J. Mol. Struct. (Theochem) 493 1999 171
16. Y. Morino, and T. Shimanouchi Pure Appl. Chem. 50 1978 1707
17. P. Pulay, G. Fogarasi, F. Pong, and J.E. Boggs J. Am. Chem. Soc. 101 1979 2550
18. G. Varsanyi, and S. Szoke Vibrational Spectra of Benzene Derivatives 1969 Academic Press New York
19. G. Socrates, Infrared and Raman Characteristic Group Frequencies - Tables and Charts, third ed., J. Wiley & Sons, Chichester, 2001.
20. D.N. Sathyanarayana Vibrational Spectroscopy - Theory and Applications second ed. 2004 New Age International (P) Limited Publishers New Delhi