Density functional theory study on the structure and vibrational spectra for cyanuric chloride

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 61, Issue 13-14, 2005, Pages 3112-3116

  Krishnakumar, V ^a   Ramasamy, R ^b  

^a Peiyar University   (India)

^b SASTRA UNIVERSITY   (India)

Author keywords

Cyanuric chloride; DFT calculations; FT IR; FT Raman

Indexed keywords

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

CYANURIC CHLORIDE; DFT CALCULATIONS; FT RAMAN; VIBRATIONAL SPECTRA;

MOLECULAR VIBRATIONS;

CARBON; CHLORIDE; CYANURIC CHLORIDE; NITROGEN; TRIAZINE DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; INFRARED SPECTROPHOTOMETRY; RAMAN SPECTROMETRY; VIBRATION;

CARBON; CHLORIDES; MODELS, CHEMICAL; MOLECULAR STRUCTURE; NITROGEN; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; TRIAZINES; VIBRATION;

EID: 24944485395     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2004.11.038     Document Type: Article

References (18)

1. M. Lochi J. Hetrocycl. Chem. 24 1987 1697
2. G. Fogarasi, and P. Pulay J.R. Durig Vibrational Spectra and Structure vol. 14 1985 Elesevier Amsterdam 125 (Chapter 3)
3. P. Pulay H.F. Schaefer III Application of Electronic Structure Theory, Modern Theoretical Chemistry vol. 4 1997 Plenum New York 153
4. Y.N. Panchenko J. Mol. Struct. 567 2001 217
5. G. Rahght, and P. Pulay J. Phys. Chem. 99 1995 3093
6. M.J. Frisch, G.W. Trucks, H.B. Schlegel, 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. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, 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. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, and J.A. Pople GAUSSIAN 98, Revision A.6 1998 Gaussian Inc. Pittsburgh, PA
7. A.D. Becke J. Chem. Phys. 98 1993 5648
8. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B. 37 1998 785
9. P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs, and A. Vargha J. Am. Chem. Soc. 105 1983 7037
10. G. Fogarasi, X. Zhou, P.W. Taylor, and P. Pulay J. Am. Chem. Soc. 114 1992 8191
11. T. Sundius J. Mol. Struct. 218 1990 321
12. MoLVIB: a program for harmonic force field calculations, QCPE Program no. 604, 1991.
13. P.L. Polavarapu J. Phys. Chem. 94 1990 8106
14. T. Sundius Vib. Spectrosc. 29 2002 89
15. G. Keresztury, S. Holly, J. Varga, G. Besenyei, A.Y. Wang, and J.R. Durig Spectrochim. Acta 49A 1993 2007
16. L.J. Bellamy Advances in Infrared Group Frequencies 1968 Barnes and Noble Inc. USA
17. M.S. Soliman Spectrochim. Acta 49A 1993 189
18. H.G.M. Edwards J. Mol. Struct. 11 1991 263