Investigation of the structural and harmonic vibrational properties of 2-nitro-, 4-nitro- and 5-nitro-m-xylene by ab initio and density functional theory

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 74, Issue 3, 2009, Pages 798-807

  Arjunan, V ^a   Balamourougane, P S ^b   Saravanan, I ^b   Mohan, S ^b  

^a Kanchi Mamunivar Centre for Post Graduate Studies   (India)

^b PRIST UNIVERSITY   (India)

Author keywords

2 Nitro m xylene; 4 Nitro m xylene; 5 Nitro m xylene; Ab initio; DFT; FT Raman; FTIR

Indexed keywords

2-NITRO-M-XYLENE; 4-NITRO-M-XYLENE; 5-NITRO-M-XYLENE; AB INITIO; DFT; FT-RAMAN; FTIR;

AROMATIC HYDROCARBONS; CHEMICAL COMPOUNDS; DENSITY FUNCTIONAL THEORY; FOURIER TRANSFORM INFRARED SPECTROSCOPY; GEOMETRY; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY; TERNARY SYSTEMS; VIBRATION ANALYSIS;

XYLENE;

XYLENE;

ARTICLE; CHEMICAL STRUCTURE; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY;

MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; XYLENES;

EID: 70249092845     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2009.08.020     Document Type: Article

References (44)

1. Olah G.A., Malhorta R., and Narang S.C. Nitration Methods and Mechanisms (1989), VCH, New York
2. Becker F.F., and Banik B.K. Bioorg. Med. Chem. 50 (1998) 2877
3. Zollinger H. Color Chemistry: Properties and Applications of Organic Dyes. 2nd edition (1991), John Wiley, New York
4. Meyer R., Kholar J., and Homburg A. Explosives. 5th edition (2002), John Wiley, New York
5. Ullmann's Encyclopedia of Industrial Chemistry vol. A17 (1991), VCH, Weinheim p. 411
6. Vaschetto M.E., Retamal B.A., and Monkman A.P. J. Mol. Struct. (Theochem.) 468 (1999) 209
7. Tzeng W.B., Narayanan K., Lin J.L., and Tung C.C. Spectrochim. Acta 55A (1999) 153
8. Tzeng W.B., Narayanan K., Shieh K.C., and Tung C.C. J. Mol. Struct. (Theochem.) 428 (1998) 231
9. Becke A.D. J. Chem. Phys. 98 (1993) 5648
10. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
11. Palafox M.A., Nu{combining double acute accent}ňez J.L., and Gil M. J. Mol. Struct. (Theochem.) 593 (2002) 101
12. Altun A., Golcuk K., and Kumru M. J. Mol. Struct. (Theochem.) 625 (2003) 17
13. Tzeng W.B., and Narayanan K. J. Mol. Struct. 482/483 (1999) 315
14. Forsyth D.A., and Sebag A.B. J. Am. Chem. Soc. 119 (1997) 9483
15. Becke A.D. Phys. Rev. A 38 (1988) 3098
16. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
17. 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, 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.
18. Schlegel H.B. J. Comput. Chem. 3 (1982) 214
19. Wilson Jr. E.B. J. Chem. Phys. 7 (1939) 1047
20. Wilson Jr. E.B. J. Chem. Phys. 9 (1941) 76
21. Wilson Jr. E.B., Decius J.C., and Cross P.C. Molecular Vibrations (1955), McGraw Hill, New York
22. Fuhrer H., Kartha V.B., Kidd K.L., Kruger P.J., and Mantsch H.H. Computer Program for Infrared and Spectrometry, Normal Coordinate Analysis vol. 5 (1976), National Research Council, Ottawa, Canada
23. Bock C.W., Trachtman M., and George P.J. J. Struct. F: Mol. (Theochem.) 122 (1985) 155
24. Aprada M.C., Smith-Verdier P., and Garcia-Blanco S. Acta Crystallogr. 29B (1973) 2658
25. Domenicano A., Schultz G., Hargittai I., Colapietro M., Portalone G., George P., and Bock C.W. Struct. Chem. 1 (1990) 107
26. Shishkov I.F., Sadova N.I., Novikov V.P., and Vilkov L.V. Zh. Strukt. Khim. 25 (1984) 98
27. Wang Y., Saebar S., and Pittman Jr. C.U. J. Mol. Struct.: Theochem. 281 (1993) 9l
28. Bellamy L.J. The Infrared Spectra of Complex Molecules. 3rd edition (1975), Wiley, New York
29. Varsanyi G. Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives vol. I (1974), Adam Hilger, London
30. Arjunan V., Mohan S., Subramanian S., and Thimme Gowda B. Spectrochim. Acta 60A (2004) 1141
31. Arjunan V., Subramanian S., and Mohan S. Spectrochim. Acta 60A (2004) 995
32. Puviarasan N., Arjunan V., and Mohan S. Turk. J. Chem. 26 (2002) 323
33. Arjunan V., Puviarasan N., and Mohan S. Spectrochim. Acta 64A (2006) 233
34. Arjunan V., and Mohan S. J. Mol. Struct. 892 (2008) 289
35. Arjunan V., and Mohan S. Spectrochim. Acta 72A (2009) 436
36. Hameka H.F., and Jensen J.O. J. Mol. Struct.: Theochem. 362 (1996) 325
37. Vlahacos C.P., Hameka H.F., and Jensen J.O. Chem. Phys. Lett. 259 (1996) 283
38. Zeroka D., and Jensen J.O. J. Mol. Struct.: Theochem. 425 (1998) 181
39. Ong K.K., Jensen J.O., and Hameka H.F. J. Mol. Struct.: Theochem. 459 (1999) 131
40. Jensen J.O., Banerjee A., Merrow C.N., Zeroka D., and Lochner J.M. J. Mol. Struct.: Theochem. 531 (2000) 323
41. Jensen J.O., and Zeroka D. J. Mol. Struct.: Theochem. 487 (1999) 267
42. Hameka H.F., and Jensen J.O. J. Mol. Struct.: Theochem. 331 (1995) 203
43. Ellzy M.W., Jensen J.O., Hameka H.F., Kay J.G., and Zeroka D. Spectrochim. Acta 57A (2001) 2417
44. Lee S.Y., and Boo B.H. Bull. Korean Chem. Soc. 17 (1996) 760