Vibrational spectroscopic investigation on the structure of 2-ethylpyridine-4-carbothioamide

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 93, Issue , 2012, Pages 214-222

  Muthu, S ^a   Ramachandran, G ^a   Uma Maheswari, J ^b  

^a SRI VENKATESWARA COLLEGE OF ENGINEERING   (India)

^b SCSVMV UNIVERSITY   (India)

Author keywords

2 Ethylpyridine 4 carbothioamide; First order hyperpolarizability; FTIR spectra; NBO

Indexed keywords

2-ETHYLPYRIDINE-4- CARBOTHIOAMIDE; B3LYP METHOD; BASIS SETS; CHARGE DELOCALIZATION; CHEMICAL ACTIVITIES; CONJUGATIVE INTERACTIONS; DENSITY FUNCTIONALS; EQUILIBRIUM GEOMETRIES; EXPERIMENTAL SPECTRA; EXPERIMENTAL VALUES; FIRST ORDER; FOURIER TRANSFORM INFRARED SPECTRA; FOURIER TRANSFORM RAMAN; FT-IR SPECTRUM; GAUSSIANS; HARMONIC VIBRATIONAL FREQUENCIES; HARTEE-FOCK; HYPER-POLARIZABILITY; INFRARED AND RAMAN SPECTRA; INFRARED INTENSITY; LUMO ENERGY; MYCOLIC ACIDS; NATURAL BOND ORBITAL ANALYSIS; NBO; NUCLEAR MAGNETIC RESONANCE CHEMICAL SHIFTS; PENTIUM; POLARIZABILITIES; POTENTIAL ENERGY DISTRIBUTION; PROGRAM PACKAGES; QUANTUM-MECHANICAL CALCULATION; SOLID-PHASE; SPECTROSCOPIC INVESTIGATIONS; THERMODYNAMIC FUNCTIONS; TITLE COMPOUNDS; WAVE NUMBERS;

CHEMICAL BONDS; ENERGY GAP; MOLECULES; PERSONAL COMPUTERS; RAMAN SCATTERING; SOFTWARE PACKAGES; SOLIDS;

FOURIER TRANSFORM INFRARED SPECTROSCOPY;

2 ETHYLPYRIDINE; 2-ETHYLPYRIDINE; PYRIDINE DERIVATIVE; THIOAMIDE; TUBERCULOSTATIC AGENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; INFRARED SPECTROSCOPY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY;

ANTITUBERCULAR AGENTS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; PYRIDINES; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THIOAMIDES;

EID: 84860145955     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2012.02.107     Document Type: Article

References (44)

1. G.R. Chatwal Pharmaceutical Chemistry 1997 Organic II Himalaya Publishing House India
2. D.A. Rozwarski, C. Vilcheze, M. Sugantino, R. Bittman, and J.C. Sacchettini J. Biol. Chem. 274 1999 15582
3. J. Dharuman Chemistry of Synthetic Drugs 1996 AITBS Publishers India
4. E.H.S. Sousa, D.L. Pontes, I.C.N. Diogenes, L.G.F. Lopes, J.S. Oliveira, L.A. Basso, D.S. Santos, and I.S. Moreira J. Inorg. Biochem. 99 2005 368
5. R. Wysokinski, D. Michalska, D.C. Bienko, S. Illakiamani, N. Sundaraganesan, and K. Ramlingam J. Mol. Struct. 791 2006 70
6. M. Jackson, C. Reynaud, M.A. Laneelle, C.G.C. Laurent-Winter, D. Ensergueix, B. Gicquel, and M. Daffe J. Mol. Biol. 31 2002 1573
7. Indian Pharmacopeia vol. I and II 1996 Controller of Publications, Civil Lines Delhi
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.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
9. H.B. Schlegel J. Comput. Chem. 3 1982 214
10. J.B. Foresman, and A. Frisch Exploring Chemistry with Electronic Structure Methods 1996 Gaussian Inc. Pittsburgh
11. D. Michalska Raint program 2003 Wroclaw University of Technology
12. D. Michalska, and R. Wyokinski Chem. Phys. Lett. 403 2005 211
13. P. Hohenberg, and W. Kohn Phys. Rev. 136B 1964 864
14. A.D. Becke J. Chem. Phys. 98. 1993 1372
15. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
16. A. Frisch, A.B. Neilson, and A.J. Holder GAUSSVIEW User Manual 2000 Gaussian Inc. Pittsburgh, PA
17. K. Kuroda, and G. Hashizume Chem. Pharm. Bull. 20 9 1972 2059
18. http://Chemcraft.com.
19. V. Krishnakumar, R. Ramaswamy, and A. Natarajan Asian J. Chem. 2 2000 2
20. S. Gunasekaran, S. Seshadri, S. Muthu, S. Kumaresan, and R. ArunBalaji Spectrochim. Acta Part A 70 2008 550
21. C.S. Hsu Spectrosc. Lett. 7 1974 439
22. M. Szafran, A. Komasa, and E.B. Adamska J. Mol. Struct. Theochem. 827 2007 101
23. C. James, A. Amal Raj, R. Reghunathan, I.H. Joe, and V.S. Jayakumar J. Raman Spectrosc. 37 2006 138
24. J.-n. Liu, Z.-r. Chen, and S.-F. Yuan J. Zhejing Univ. Sci. 6B 2005 584
25. S. Sebastin, and N. Sundaraganesan Spectrochim. Acta Part A 75 2010 941
26. N. Subramanian, N. Sundaraganesan, and J. Jayabharathi Spectrochim. Acta Part A 76 2010 259
27. R. Ditchfield Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility vol. 56 1972 5688
28. G. Socrates Infrared Characteristic Group Frequencies 1980 Wiley Interscience Publication
29. G. Varsanyi Vibrational Spectra of Benzene Derivates 1969 Academic Press New York
30. I. Fleming Frontier Orbitals and Organic Chemical Reactions 1976 Wiley London
31. X. Sun, Q.L. Hao, W.X. Wei, Z.X. Yu, D.D. Lu, X. Wang, and Y.S. Wang J. Mol. Struct. Theochem. 74 2009 904
32. C. Andraud, T. Brotin, Garcia, F. Pelle, P. Goldner, B. Bigot, and A. Collet J. Am. Chem. Soc. 116 1994 2094
33. V.M. Geskin, C. Lambert, and J.L. Bredas J. Am. Chem. Soc. 125 2003 15651
34. M. Nalano, H. Fujita, M. Takahata, and K. Yamaguchi J. Am. Chem. Soc. 124 2002 9648
35. D. Sajan, I.H. Joe, V.S. Jayakumar, and J. Zaleski J. Mol. Struct. 785 2006 43
36. R. Zhang, B. Du, G. Sun, and Y.X. Sun Spectrochim. Acta Part A 75 2010 1115
37. D.A. Kleinman Phys. Rev. 126 1962 1977
38. K.S. Thanthiriwatte, and K.M. Nalin de Silva J. Mol. Struct. Theochem. 617 2002 169
39. Y.X. Sun, Q.L. Hao, Z.X. Yu, W.X. Wei, L.D. Lu, and X. Wang Mol. Phys. 107 2009 223
40. A.B. Ahmed, H. Feki, Y. Abid, H. Boughzala, C. Minot, and A. Mlayah J. Mol. Struct. 920 2009 1
41. J.P. Abraham, D. Sajan, V. Shettigar, S.M. Dharmaprakash, Nemec, I.H. Joe, and V.S. Jayakumar J. Mol. Struct. 917 2009 27
42. S.G. Sagdinc, and A. Esme Spectrochim. Acta Part A 75 2010 1370
43. A.B. Ahmed, H. Feki, Y. Abid, H. Boughzala, and C. Minot Spectrochim. Acta Part A 75 2010 293
44. M.A. Palafox Int. J. Quantum Chem. 77 2000 661