Vibrational spectroscopic study and NBO analysis on bis(4-amino-5-mercapto- 1,2,4-triazol-3-yl) methane using DFT method

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 77, Issue 4, 2010, Pages 877-884

  Subashchandrabose, S ^a   Krishnan, Akhil R ^a   Saleem, H ^a   Parameswari, R ^a   Sundaraganesan, N ^a   Thanikachalam, V ^a   Manikandan, G ^a  

^a ANNAMALAI UNIVERSITY   (India)

Author keywords

FT IR; FT Raman; HOMO; LUMO; NBO analysis; Triazole derivative

Indexed keywords

FT-IR; FT-RAMAN; HOMO; LUMO; NBO ANALYSIS; TRIAZOLE DERIVATIVES;

CHARGE TRANSFER; ION EXCHANGE; METHANE; MOLECULAR STRUCTURE; MOLECULES; NITROGEN COMPOUNDS; RAMAN SPECTROSCOPY;

SPECTROSCOPIC ANALYSIS;

TRIAZOLE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; INFRARED SPECTROSCOPY; METHODOLOGY; RAMAN SPECTROMETRY; VIBRATION;

ELECTRONS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; TRIAZOLES; VIBRATION;

EID: 77957305671     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2010.08.023     Document Type: Article

References (47)

1. S. Calitano, F. Piacenti, and G. Sbrana Spectrochim. Acta 20 1964 339
2. F. Billes, H. Endredi, and G. Jalsocesyky J. Mol. Struct. (Theochem) 465 1999 157
3. J. Sandstrom Adv. Heterocycl. Chem. 9 1968 165
4. A. Mohsen, M.E. Omar, O. Aboul, and Wafa J. Heterocycl. Chem. 23 1986 1339
5. D.H. Jones, R. Slack, S. Squires, and K.R.A. Wooldridge J. Med. Chem. 8 1965 676
6. M.D. Mullicon, M.W. Wilson, D.T. Connor, C.R. Kostlan, D.J. Schrier, and R.D. Dyer J. Med. Chem. 36 1993 1090
7. R.D. Porsolt, A. Bertin, and M. Jalfre Arch. Int. Pharmacol. 229 1977 327
8. S.A. Shans El-Dine, and A.A.B. Hazzaa Pharmazie 29 1974 761
9. J.K. Sughen, and T. Yoloye Pharm. Acta Helv. 58 1978 64
10. P.C. Unangst, G.P. Shurum, D.T. Connor, R.D. Dyer, and D.J. Schrier J. Med. Chem. 35 1992 3691
11. S. Genc, N. Dege, A. Cetin, A. Cansiz, M. Sekerei, and M. Dincer Acta Cryst. E 60 2004 01580
12. W. Li, Q. Wu, Y. Ye, M. Luo, L. Hu, Y. Gu, F. Niu, and J. Hu Spectrochim. Acta A 60 2004 2343
13. B. Mernari, H. Elattari, M. Triasnel, F. Bentiss, and M. Langrenee Corros. Sci. 40 1998 391
14. F. Bentiss, M. Langrenes, M. Traisnel, and J.C. Hornez Corros. Sci. 41 1999 789
15. V.P. Sinditskii, V.I. Sokol, A.E. Fogel'zang, M.D. Dutov, V.V. Serushkin, M.A.P. Koshits, and B.S. Svetlov Zh. Neorg. Khim. 32 1987 1950
16. J.G. Haasnoot Coord. Chem. Rev. 202 2000 131
17. M.H. Klingele, and S. Brooker Coord. Chem. Rev. 241 2003 119
18. U. Beckmann, and S. Brooker Coord. Chem. Rev. 245 2003 17
19. R.N. Muller, L.V. Elst, and S. Laurent J. Am. Chem. Soc. 125 2003 8405
20. S. Komeda, S. Bombard, S. Perrier, J. Reedijk, and J. Kozelka J. Inorg. Biochem. 96 2003 357
21. F. Billes, H. Endredi, and G. Keresztury J. Mol. Struct. (Theochem) 530 2000 183
22. I. Matulkova, I. Nemec, K. Teubner, P. Nemec, and Z. Micka J. Mol. Struct. 873 2008 46
23. V. Krishnakumar, and R. Ramasamy Spectrochim. Acta A 62 2005 570
24. T.A. Mohamed, A.M. Mustafa, W.M. Zoghaib, M.S. Afifi, and R.S. Farag J. Mol. Struct. (Theochem) 868 2008 27
25. P. Mani, H. Umamaheswari, B. Dominic Joshua, and N. Sundaraganesan J. Mol. Struct. (Theochem) 863 2008 44
26. M. Ramalingam, M. Jaccob, J. Swaminathan, P. Venuvalingam, and N. Sundaraganesan Spectrochim. Acta A 71 2008 996
27. G. Manikandan, Ph.D. Thesis, Annamalai University, 2009.
28. Gaussian 03 Program 2004 Gaussian Inc. Wallingford, CT
29. H.B. Schlegel J. Comput. Chem. 3 1982 214
30. E.D. Glendering, A.E. Read, J.E. Carpenter, and F. Weinhold NBO Version 3.1 1998 TCI, University of Wisconcin Madison
31. A. Frisch, A.B. Nielson, and A.J. Holder GAUSSVIEW User Manual 2000 Gaussian Inc. Pittsburgh, PA
32. G. Keresztury, S. Holly, J. Varga, G. Bensenyei, A.Y. Wang, and J.R. Durig Spectrochim. Acta 49A 1993 200
33. G. Keresztury J.M. Chalmers, P.R. Griffith, Raman Spectroscopy: Theory in Handbook of Vibrational spectroscopy vol. 1 2002 John Wiley & Sons Ltd. New York
34. F. Guédira, M. Castella-Ventura, S. Zaydoun, A. Elhajji, A. Lautie, and M. Saidi Idrissi Spectrochim. Acta A 73 2009 738
35. S. Subashchandrabose, M.Phil. Thesis, Annamalai University, 2008.
36. P. Puly, G. Fogarasi, G. Pongar, J.E. Boggs, and A. Vargha J. Am. Chem. Soc. 105 1983 7037
37. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502
38. M. Silverstein, G. Clayton Basseler, and C. Moril Spectrometric Identification of Organic Compounds 1981 Wiley New York
39. N. Sundaraganesan, and S. Kalaichelvan Spectrochim. Acta A 71 2008 898
40. D. Avci, Y. Atalay, M. Sekerci, and M. Dencer Spectrochim. Acta A 73 2009 212
41. Pandian, M.Phil. Thesis, Annamalai University, 2007.
42. M. Szafran, A. Komasa, and E.B. Adamska J. Mol. Struct. (Theochem) 827 2007 101
43. C. James, A. Amal Raj, R. Rehunathan, I. Hubert Joe, and V.S. Jayakumar J. Raman Spectrosc. 379 2006 1381
44. J.-N. Liu, Z.-R. Chen, and S.-F. Yuan J. Zhejiang Univ. Sci. 6B 2005 584
45. S. Sebastian, and N. Sundaraganesan Spectrochim. Acta A 75 2010 941
46. S. Gunasekaran, R.A. Balaji, S. Kumerasan, G. Anand, and S. Srinivasan Can. J. Anal. Sci. Spectrosc. 53 2008 149
47. A.L. Edwards An Introduction to Linear Regression and Correlation 1976 W.H. Freeman San Francisco p. 33