Spectroscopic (FTIR, FT-Raman, 13C and 1H NMR) investigation, molecular electrostatic potential, polarizability and first-order hyperpolarizability, FMO and NBO analysis of 1-methyl-2-imidazolethiol

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 118, Issue , 2014, Pages 999-1011

  Xavier, R John ^a   Dinesh, P ^a  

^a Periyar EVR College Autonomous   (India)

Author keywords

1 Methyl 2 imidazolethiol; FT IR; FT Raman; HOMO LUMO; NBO; NMR

Indexed keywords

1-METHYL-2-IMIDAZOLETHIOL; FT-IR; FT-RAMAN; HOMO-LUMO; NBO;

ELECTRONIC PROPERTIES; MOLECULES; NUCLEAR MAGNETIC RESONANCE; ORGANIC SOLVENTS; QUANTUM CHEMISTRY;

MOLECULAR INTERACTIONS;

IMIDAZOLE DERIVATIVE; THIOL DERIVATIVE;

1-METHYL-2-IMIDAZOLETHIOL; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; FT-IR; FT-RAMAN; HOMO-LUMO; INFRARED SPECTROSCOPY; METHYLATION; NBO; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RAMAN SPECTROMETRY; STATIC ELECTRICITY; THERMODYNAMICS;

1-METHYL-2-IMIDAZOLETHIOL; FT-IR; FT-RAMAN; HOMO-LUMO; NBO; NMR;

IMIDAZOLES; MAGNETIC RESONANCE SPECTROSCOPY; METHYLATION; MODELS, MOLECULAR; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; STATIC ELECTRICITY; SULFHYDRYL COMPOUNDS; THERMODYNAMICS;

EID: 84886178596     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2013.09.120     Document Type: Article

References (78)

1. K. Hotmann Imidazole and its derivatives 1953 Interscience New York
2. A. Breccia, B. Cavalleri, and G.E. Adams Nitroimidazoles: Chemistry, Pharmacology and Clinical Application 1982 Plenum Publishing Co. New York
3. T. Kamidate, T. Segawa, H. Watanabe, and K. Yamaguci Anal. Sci. 5 1989 429 433
4. J. Santos, E.A. Mintz, O. Zehnder, C. Bosshard, X.R. Bu, and P. Ganter Tetrahedron Lett. 42 2001 805 808
5. U. Ucucu, N.G. Karaburun, and I. Isidag II Farmaco 56 2001 285 290
6. G. Challa, J. Reedijik, and P.W.N.M. Van Leeuwen Polym. Adv. Technol. 7 1996 625 633
7. C.G. Overberger, and R. Tomoko ACS Symp. Ser. 212 1983 13 21
8. M. Suzuki, S. Kobayashi, T. Koyama, K. Hanabusa, H. Shirai, F.L. Oliveira, S. Maruoka, and Y. Kurimura J. Chem. Soc. Faraday Trans. 91 1995 2877 2880
9. G. Manecke, and R. Schelegel Makromol. Chem. 179 1978 19 27
10. J. Wang, and C. Chen Biotechnol. Adv. 27 2009 195 226
11. S. Pramanik, S. Dhara, S.S. Bhattacharyya, and P. Chattopadhyay Anal. Chim. Acta 556 2006 430 437
12. B.L. Bivas, M. Jara, and E.D. Pereira J. Appl. Polym. Sci. 89 2003 2852 2856
13. M.D. Green, T.E. Long, Polym. Rev. 49 (2009) 291-314 (Philadelphia, PA, US).
14. R.J. Sundberg, and R.B. Martin Chem. Rev. 74 1974 471 517
15. S.G. Cho, Y. Cheum, and B.S. Park J. Mol. Struct. (Theochem) 432 1998 41 53
16. J. Sadlej, A. Jaworski, and K. Miaskiewicx J. Mol. Struct. 274 1992 247 257
17. M. Kurzeoa, Jan Cz, Dobrowolski, and A.P. Mazurek J. Mol. Struct. (Theochem.) 565-566 2001 107 113
18. G.S. Li, M.F. Ruiz-Lopez, M.S. Zhang, and B. Maigret J. Mol. Struct. (Theochem.) 422 1998 197 204
19. E.D. Raznska Anal. Chim. Acta 348 1997 431 441
20. G.A. Worth, P.M. King, W.G. Richards, Biochem. Biophys. Acta 993 (1089) 134-136.
21. G.S. Li, M.F. Ruiz-Lopez, M.S. Zhang, and B. Maigret J. Phys. Chem. 101 1997 7885 7892
22. F.J. Luque, J.M. Lopez-Be, J. Cemeli, M. Aroztegui, and M. Orozco Theo. Chem. Acc. 96 1997 105 113
23. E.D. Raczynska, T. Rudka, and M. Darowska J. Mol. Struct. (Theochem) 574 2001 221 232
24. E.D. Raczynska, and R.W. Taft Pol. J. Chem. 72 1998 1054 1060
25. N. Bodor, M.J.S. Dewar, and A.J. Harget J. Am. Chem. Soc. 92 1970 2929 2936
26. F.J. Luque, J.M. Loapez-Bes, J. Cemeli, M. Aroztegui, and M. Orozoco Theor. Chem. Acc. 96 1997 105 109
27. J.B. Foresman, and A. Frisch Exploring Chemistry with Electronic Structure Methods 1996 Gaussian Inc. Pittsburgh, USA
28. M. Kurt, T.R. Sertbakau, and M. Ozduran Spectrohim. Acta Part-A; Mol. Biomol. Spectrosc. 70 2008 664 673
29. C. Ravikumar, I.H. Jeo, and V.S. Jayakumar Chem. Phys. Lett. 460 2003 552 558
30. H.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, R. Nakajima, Y. Honda, O. Kilao, H. Nakai, T. Verven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroveror, R. Kobayashi, J. Normand, K. Ragavachari, A. Rendell, J.C. Burant, S.J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Strattmann, O. Yazyev, A.J. Austin, R. Cammi, J.W. Ochetrski, R.L. Martin, K. Morokuma, V.G. Zakrazawski, G.A.Votn, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, Gaussian O.G., Revision A.O2, Gaussian Inc., Wallingford, CT, 2009.
31. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
32. C. Lee, W. Yang, and R.G. Parr Phys. Rev. 1377 1998 785 789
33. M.J. Frisch, A.B. Nielsm, A.J. Holder, Gaussview User Manual, Gaussian Pitsburgh, 2008.
34. J. Baker, A.A. Jarzecki, and P. Pulay J. Phys. Chem. A 102 1998 1412 1419
35. P. Pulay, G. Fogarasi, F. Pang, and J.E. Boggs J. Am. Chem. Soc. 101 1979 2550 2560
36. T. Sundius J. Mol. Struct. 218 1990 321 326
37. T. Sundius Vib. Spectrosc. 29 2002 89 95
38. P.L. Polavarapu J. Phys. Chem. 94 1990 8106 8112
39. G. Keresztury, S. Holly, J. Varga, G. Besenyei, A.Y. Wang, and J.R. Durig Spectrochim. Acta A 49 1993 2007 2015
40. M. Wagener, J. Sadowsky, and J. Gasteiger J. Am. Chem. Soc. 117 1995 7769 7775
41. Y. Yang, W.J. Zhang, and X.M. Gao Int. J. Quantum Chem. 106 2006 1199 1207
42. W. Kohn, A.D. Becke, and R.G. Parr J. Phys. Chem. 100 1996 12974 12980
43. R.G. Parr, and R.G. Pearson J. Am. Chem. Soc. 105 1983 7512 7516
44. P. Politzer, and F.A. Awwad Theor. Chem. Acc. 99 1998 83 87
45. J.S. Murray, and K. Sen Molecular Electrostatic Potentials Concepts and Applications 1996 Elsevier Amsterdam
46. S. Chidangil, M.K. Shukla, and P.C. Mishra J. Mol. Modell. 4 1998 250 258
47. A.E. Frisch, H.P. Hratchian, R.D. Dennington II, et al., Gauss View, Version 5.0.8, Gaussian Inc., 235 Wallingford CT, 2009.
48. I. Fleming Frontier Orbitals and Organic Chemical Reactions 1976 John Wiley and Sons New York pp. 5-27
49. E. Runge, and E.K.U. Gross Phys. Rev. Lett. 52 1984 997 1000
50. F. Furche, and R.J. Ahlrichs J. Chem. Phys. 117 2002 7433 7447
51. R. Bauernschmitt, and R. Ahlrichs Chem. Phys. Lett. 256 1996 454 464
52. C. Jamorski, M.E. Casida, and D.R. Salahub J. Chem. Phys. 104 1996 5134 5147
53. J. Jayabharathi, V. Thanikachalam, and M.V. Perumal Spectrochim Acta Part A 34 2012 1 8
54. G. Fogarasi, P. Pulay, in: J.R. During (Ed.), Vibrational Spectra and Structure, vol. 14, Elsevier, Amsterdam, 1985, 125.
55. G. Fogarasi, X. Zhou, P.W. Taylor, and P. Pulay J. Am. Chem. Soc. 114 1992 8191 8201
56. S. Ramalingam, and S. Periandy Spectrochim. Acta 78A 2011 835 843
57. M. Silverstein, G. Clayton Basseler, and C. Morill Spectrometric Identification of Organic Compounds 1981 Wiley New York
58. D. Mahaderan, S. Periandy, and S. Ramalingam Spectrochim. Acta A 79 2011 962 969
59. V. Krishnakumar, and N. Prabavathi Spectrochim. Acta 72A 2009 738 742
60. G. Varasanyi Assignment for Vibrational Spectra of Seven Hundred Benzene Derivatives 1974 Akademiai Kiado Budapest vols. 1-2
61. G. Socrates Infrared and Raman characteristic Group Frequencies-Tables and Charts third ed. 2001 Wiley Chichester
62. N.B. Colthup, L.H. Daly, and S.E. Wiberly Introduction to Infrared and Raman Spectroscopy third ed. 1990 Academic Press Boston, MA
63. V. Krishnakumar, and R.J. Xavier Spectrochim. Acta Part A 60 2004 709 714
64. B. Sagmuller, P. Freunscht, and S. Schneider J. Mol. Struct 231 1999 482 483
65. R.J. Xavier, and E. Gopinath Spectrochim. Acta Part A 91 2012 248 255
66. P.S. Kalsi, Sectroscopy of Organic Compounds, sixth ed., New Age International (P) Limited Publishers, New Delhi, 2005.
67. N.P. Roeges A Guide to the Complete. Interpretation of Infrared Spectra of Organic Structures 1994 Wiley New York
68. D. Lin-Vien, N.B. Colthop, W.G. Fatelay, and J.G. Graselli The Handbook of Infrared and Raman characteristic Frequencies of Organic molecules 1991 Academic Press New York
69. G. Gece Corros. Sci. 50 2008 2981 2992
70. K. Fukui Ttheory of Orientation, Stereo selection first ed. 1975 Springer-Verlag Berlin
71. D.F.V. Lewis, C. Ioannides, and D.V. Parke Xenobiotica 24 1994 401 408
72. R. Parthasarathi, J. Padmanabhan, V. Subramanian, B. Maiti, and P.K. Chattraj Curr. Sci. 86 2004 535 542
73. G. Maroulis Atoms, Compounds and Clusters in Electric field 2006 Imperial College Press London
74. D. Sajan, H. Joe, V.S. Jayakumar, and J. Zaleski J. Mol. Struct. 785 2006 43 53
75. N. Okulik, and A.H. Jutert J. Mol. Des. 4 2005 17 30
76. P. Politzer, and D.G. Truhlar Chemical Applications of Atomic and Molecular Electronic Potentials 1981 Plenum Press New York
77. A.J.D. Melinda, Solid State NMR Spectroscopy: Principles and Applications, Cambridge Press, 2003.
78. P.V.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kolmann, H.F. Schaefer, and P.R. Schreiner The Encyclopaedia of Computational Chemistry 1998 John Wiley and Sons Chichester