Study of vibrational spectra, normal coordinate analysis and molecular structure of 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine using density functional theory

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 121, Issue , 2014, Pages 420-429

  Muthu, S ^a   Prabakaran, A ^b,c  

^a SRI VENKATESWARA COLLEGE OF ENGINEERING   (India)

^b Pallavan College of Engineering   (India)

^c BHARATHIAR UNIVERSITY   (India)

Author keywords

DFT; FT IR; NBO; NCA

Indexed keywords

AMINES; AROMATIC POLYMERS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; MOLECULES; QUANTUM THEORY; RAMAN SCATTERING; VIBRATIONAL SPECTRA;

DFT; FT-IR; MOLECULAR ELECTROSTATIC POTENTIALS; NATURAL BOND ORBITAL ANALYSIS; NBO; NCA; SCALED QUANTUM MECHANICAL FORCE FIELDS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

CHEMICAL BONDS;

1,2,4 TRIAZINE; 1,2,4-TRIAZINE; SOLVENT; TRIAZINE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DFT; ELECTRON; FT-IR; INFRARED SPECTROSCOPY; NBO; NCA; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS; ULTRAVIOLET SPECTROPHOTOMETRY; VIBRATION;

DFT; FT-IR; NBO; NCA;

ELECTRONS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SOLVENTS; SPECTROPHOTOMETRY, ULTRAVIOLET; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; STATIC ELECTRICITY; THERMODYNAMICS; TRIAZINES; VIBRATION;

EID: 84888189182     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2013.10.120     Document Type: Article

References (42)

1. X. Xie, and R.M. Hagan Neuropsychobiology 38 1998 119 130
2. G.D. Anderson, M.K. Yau, B.E. Gidal, S.J. Harris, R.H. Levy, A.A. Lai, K.B. Wolf, W.A. Wargin, and A.T. Dren Clin. Pharmacol. Ther. 60 1996 145 156
3. A.W. Yuen, G. Land, B.C. Weatherley, and A.W. Peck Br. J. Clin. Pharmacol. 33 1992 511 513
4. Yong Qian, Peng-Cheng Lv, Lei Shi, Rui-Qin Fang, Zhong-Cheng Song, and Hai-Liang Zhu J. Chem. Sci. 121 2009 463 470
5. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1995 3093 3100
6. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
7. C. Lee, W. Yang, and R.G. Parr Phys. Rev. 37 1988 785 789
8. 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, V. Bakken, 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 03, Revision C.02, Gaussian Inc., Wallingford, CT, 2004.
9. P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs, and A. Vargha J. Am. Chem. Soc. 105 1983 7037 7047
10. G. Fogarasi, X. Zhou, P.W. Taylor, and P. Pulay J. Am. Chem. Soc. 114 1992 8191 8201
11. T. Sundius J. Mol. Struct. 218 1990 321 326
12. G. Keresztury, S. Holly, J. Varga, G. Besenyei, A.Y. Wang, and J.R. Durig Spectrochim. Acta A 49 1993 2007 2017
13. G. Keresztury, J.M. Chalmers, and P.R. Griffith Raman Spectroscopy: Theory, in Handbook of Vibrational Spectroscopy, vol. 1 2002 John Wiley & Sons Ltd. New York
14. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1, TCI, University of Wisconsin, Madison, 1998.
15. X.H. Li, R.Z. Zhang, and X.Z. Zhang Struct. Chem. 20 2009 1049 1054
16. J. Chocholousova, V. Vladimin Spirko, and P. Hobza Phys. Chem. 6 2004 37 41
17. A.E. Reed, L.A. Curtiss, and F. Weinhold Chem. Rev. 88 1988 899 926
18. S. Balasubramanian, and R. Krishnan Acta Crystallogr., Sec. C 65 2009 o460
19. R.W. Janes, and R.A. Palmer Acta Crystallogr., Sec. C 52 1996 2627
20. A. Prabakaran, and S. Muthu Spectrochim. Acta A 99 2012 90 96
21. V. Arjunan, S. Mohan, and P.S. Balamourougane Spectrochim. Acta 74A 2009 1215 1223
22. A. Eriksson, J. Lindgren, and K. Stojanoski J. Mol. Struct. 143 1986 167 170
23. A. Altun, K. Gölcük, and M. Kumru J. Mol. Struct. Theochem. 637 2003 155 169
24. G. Varsanyi Assignment of Vibrational Spectra of Seven Hundred Benzene Derivatives 1973 Academic Kiaclo Budapest 1/2
25. M. Karabacak, D. Karagoz, and M. Kurt J. Mol. Struct. 892 2008 25 31
26. M. Silverstein, G.C. Basseler, and C. Morill Spectrometric Identification of Organic Compounds 1981 Wiley New York
27. T. Rajamani, and S. Muthu Solid State Sci. 16 2013 90 101
28. G. Ramachandran, S. Muthu, and S. Renuga Spectrochim. Acta A 107 2013 386 398
29. L.J. Bellamy The Infrared Spectra of Complex Molecule third ed. 1975 Wiley New York
30. B. Kosar, and C. Albayrak Spectrochim. Acta A 87 2011 160 167
31. R. Parthasarathi, J. Padmanabhan, V. Subramanian, B. Maiti, and P.K. Chattraj J. Phys. Chem. A 107 2003 10346 10352
32. R. Parthasarathi, J. Padmanabhan, V. Subramanian, B. Maiti, and P.K. Chaltraj Curr. Sci. 86 2004 535 542
33. R. Parthasarathi, J. Padmanabhan, V. Subramanian, U. Sarkar, B. Maiti, and P.K. Chattraj Internet Electron J. Mol. Des. 2 2003 798 813
34. T. Hughbanks, and R. Hoffmann J. Am. Chem. Soc. 105 1983 3528 3537
35. N.M. O'Boyle, A.L. Tenderholt, and K.M. Langner J. Comp. Chem. 29 2008 839 845
36. M. Chen, U.V. Waghmare, C.M. Friend, and E. Kaxiras J. Chem. Phys. 109 1998 6854 6860
37. J.S. Murray, and K. Sen Molecular Electrostatic Potentials, Concepts and Applications 1996 Elsevier Amsterdam
38. E. Scrocco, and J. Tomasi Adv. Quantum Chem. 11 1978 115 121
39. F. Weinhold, and C.R. Landis Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective 2005 Cambridge University Press Cambridge
40. D.A. Kleinman J. Phys. Rev. 126 1962 1977 1979
41. K.K. Irikura, THERMO. PL National Institute of Standards and Technology, Gaithersburg, MD, 2002.
42. R. Zhang, B. Du, G. Sun, and Y.X. Sun Spectrochim. Acta A 75 2010 1115 1124