Vibrational spectroscopic investigations and computational study of 5-tert-Butyl-N-(4-trifluoromethylphenyl)pyrazine-2-carboxamide

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 113, Issue , 2013, Pages 203-214

  Joseph, Tomy ^a,d   Varghese, Hema Tresa ^b   Yohannan Panicker, C ^c   Viswanathan, K ^d   Dolezal, Martin ^e   Manojkumar, T K ^f   Van Alsenoy, Christian ^g  

^a St Xavier's College   (India)

^b FATIMA MATA NATIONAL COLLEGE   (India)

^c TKM COLLEGE OF ARTS AND SCIENCE   (India)

^d KARPAGAM UNIVERSITY   (India)

^e Charles University in Prague Faculty of Pharmacy   (Czech Republic)

^f INDIAN INSTITUTE OF INFORMATION TECHNOLOGY AND MANAGEMENT KERALA   (India)

^g UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

Carboxamide; FT IR; FT Raman; PED; Pyrazine

Indexed keywords

DENSITY FUNCTIONAL THEORY; FLAVOR COMPOUNDS; GEOMETRY; GROUND STATE; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM THEORY;

CARBOXAMIDES; FIRST HYPERPOLARIZABILITIES; FT-RAMAN; HARMONIC VIBRATIONAL FREQUENCIES; POTENTIAL ENERGY DISTRIBUTION; PYRAZINES; QUANTUM CHEMICAL CALCULATIONS; SPECTROSCOPIC INVESTIGATIONS;

MOLECULES;

EID: 84878401547     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2013.04.101     Document Type: Article

References (57)

1. H. Endredi, F. Billes, F.S. Holly, J. Mol. Struct. Theochem. 633 (2003) 73-82.
2. M.C. Raviglione, C. Dye, S. Schmidt, A. Kochi, Lancet 350 (1997) 624-629.
3. S. Houston, A. Fanning, Drugs 48 (1996) 689-708.
4. M. Dolezal, Chem. Listy. 100 (2006) 959-966.
5. R.J. Speirs, J.T. Welch, M.H. Cynamon, Antimicrob. Agents Chemother. 39 (1995) 1269-1271.
6. C. Ngo, O. Zimhony, W.J. Chung, H. Sayahi, W.R. Jacobs Jr., J.T. Welch, Antimicrob. Agents Chemother. 51 (2007) 2430-2435.
7. A. Somoskovi, M.M. Wade, Z. Sun, Y. Zhang, J. Antimicrob. Chemother. 53 (2004) 192-196.
8. D.A. Mitchison, Natur. Med. 2 (1996) 635-636.
9. M.H. Cynamon, S.P. Klemens, T.S. Chou, R.H. Gimi, J.T. Welch, J. Med. Chem. 35 (1992) 1212-1215.
10. K.E. Bergmann, M.H. Cynamon, J.T. Welch, J. Med. Chem. 39 (1996) 3394-3400.
11. Y. Zhang, M.M. Wade, A. Scorpio, H. Zhang, Z. Sun, J. Antimicrob. Chemother. 52 (2003) 790-795.
12. A. Pawlukojc, I. Natkaniec, Z. Malarski, J. Leciejewicz, J. Mol. Struct. 516 (2000) 7-14.
13. F. Billes, H. Mikosch, S. Holly, J. Mol. Struct. Theochem. 423 (1998) 225-234.
14. K. Kralova, F. Sersen, M. Miletin, M. Dolezal, Chem. Pap. 56 (2002) 214-217.
15. K. Kralova, E. Masarovicova, F. Sersen, I. Ondrejkovicova, Chem. Pap. 62 (2008) 358-363.
16. M. Dolezal, J. Hartl, M. Miletin, M. Machacek, K. Kralova, Chem. Pap. 53 (1999) 126-128.
17. M. Dolezal, J. Zitko, D. Kesetovicova, J. Kunes, M. Svobodova, Molecules 14 (2009) 4180-4189.
18. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, 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. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09, Revision B.01, Gaussian, Inc., Wallingford CT, 2010.
19. P.J. Hay, W.R. Wadt, J. Chem. Phys. 82 (1985) 270-283.
20. J.Y. Zhao, Y. Zhang, L.G. Zhu, J. Mol. Struct. Theochem. 671 (2004) 179-187.
21. J.B. Foresman, in: E. Frisch (Ed.), Exploring Chemistry with Electronic Structure Methods: A Guide to using Gaussian, Pittsburg, PA, 1996.
22. R. Dennington, T. Keith, J. Millam, Gaussview, Version 5, Semichem Inc., Shawnee Mission, KS, 2009.
23. J.M.L. Martin, C. Van Alsenoy, GAR2PED, A Program to obtain a Potential Energy Distribution from a Gaussian Archive Record, University of Antwerp, Belgium, 2007.
24. N.P.G. Roeges, A Guide to the Complete Interpretation of Infrared Spectra of Organic Structures, Wiley, New York, 1994.
25. A. Spire, M. Barthes, H. Kellouai, G. DeNunzio, Physics D 137 (2000) 392-396.
26. L.J. Bellamy, The Infrared Spectrum of Complex Molecules, third ed., Chapman and Hall, London, 1975.
27. N.B. Colthup, L.H. Daly, S.E. Wiberly, Inroduction to Infrared and Raman spectroscopy, third ed., Academic Press, Boston, 1990.
28. Y.S. Mary, H.T. Varghese, C.Y. Panicker, M. Dolezal, Spectrochim. Acta 71 (2008) 725-730.
29. S. Kundoo, A.N. Banerjee, P. Saha, K.K. Chattopadhyay, Mater. Lett. 57 (2003) 2193-2197.
30. A.G. Iriarte, E.H. Cutin, M.F. Erben, S.E. Ulic, J.L. Jios, C.O.D. Vedova, Vib. Spectrosc. 46 (2008) 107-114.
31. V. Schettino, G. Sbrana, R. Righini, Chem. Phys. Lett. 13 (1972) 284-285.
32. J.F. Arenas, J.T.L. Navarrete, J.C. Otero, J.I. Marcos, A. Cardenete, J. Chem. Soc. Faraday Trans. 2 (81) (1985) 405-415.
33. G. Varsanyi, Assignments of Vibrational Spectra of Seven Hundred Benzene derivatives, Wiley, New York, 1974.
34. Y.S. Mary, H.T. Varghese, C.Y. Panicker, T. Ertan, I. Yildiz, O. Temiz-Arpaci, Spectrochim. Acta 71 (2008) 566-571.
35. A.R. Ambujakshan, V.S. Madhavan, H.T. Varghese, C.Y. Panicker, O. Temiz- Arpaci, B. Tekiner-Gulbas, I. Yildiz, Spectrochim. Acta 69 (2007) 782-788.
36. H. Ptasiewicz-Bak, J. Leciejewicz, Polish. J. Chem. 71 (1997) 1350-1358.
37. B.J.M. Bormans, G. De-With, F. Mijlhoff, J. Mol. Struct. 42 (1997) 121-128.
38. H. Endredi, F. Billes, G. Keresztury, J. Mol. Struct. Theochem. 677 (2004) 211-225.
39. V. Chis, A. Pirnau, T. Jurca, M. Vasilescu, S. Simon, O. Cozar, L. David, Chem. Phys. 316 (2005) 153-163.
40. W. He, G. Zhou, J. Li, A. Tian, J. Mol. Struct. Theochem. 668 (2004) 201-208.
41. S.M. Bakalova, A.G. Santos, I. Timcheva, J. Kaneti, I.L. Filipova, G.M. Dobrikov, V.D. Dimitrov, J. Mol. Struct. Theochem. 710 (2004) 229-234.
42. M. Barthes, G. DeNunzio, G. Ribet, Synth. Meter. 76 (1996) 337-340.
43. P. Anbarasu, M. Arivazhagan, Indian J. Pure Appl. Phys. 49 (2011) 227-233.
44. V. Krishnakumar, R.J. Xavier, Spectrochim. Acta 61 (2005) 253-260.
45. J.C. Noveron, A.M. Arif, P.J. Stang, Chem. Mater. 15 (2003) 372-374.
46. H. Takeuchi, M. Sato, T. Tsuji, H. Takashima, T. Egawa, S. Konaka, J. Mol. Struct. 485-486 (1999) 175-181.
47. E.D. Stevens, Acta Cryst. 34B (1978) 544-551.
48. Q. Gao, G.A. Jeffrey, J.R. Ruble, R.K. McMullan, Acta Cryst. 47B (1991). pp. 742-645.
49. K. Tamagawa, T. Iijima, M. Kimura, J. Mol. Struct. 30 (1976) 243-253.
50. K.B. Borizenko, C.W. Bock, I. Hargitai, J. Phys. Chem. 100 (1996) 7426-7434.
51. D.A. Kleinman, Phys. Rev. 126 (1962) 1977-1979.
52. Y.P. Tian, W.T. Yu, C.Y. Zhao, M.H. Jiang, Z.G. Cai, H.K. Fun, Polyhedron 21 (2002) 1217-1222.
53. T. Joseph, H.T. Varghese, C.Y. Panicker, K. Viswanathan, N. Sundaraganesan, N. Subramanina, M. Dolezal, Global J. Anal. Chem. 3 (2012) 1-12.
54. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1, Gaussian Inc., Pittsburgh, PA 2009.
55. J. Choo, S. Kim, H. Joo, Y. Kwon, J. Mol. Struct. (Theochem.) 587 (2002) 1-8.
56. K. Fukui, Science 218 (1982) 747-754.
57. B. Kosar, C. Albayrak, Spectrochim. Acta 78A (2011) 160-167.