The spectroscopic (FT-IR, FT-Raman), NCA, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of l-cysteine by ab inito HF and density functional method

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 78, Issue 5, 2011, Pages 1515-1524

  Chandra, S ^a   Saleem, H ^a   Sebastian, S ^b   Sundaraganesan, N ^a  

^a ANNAMALAI UNIVERSITY   (India)

^b SRI MANAKULA VINAYAGAR ENGINEERING COLLEGE   (India)

Author keywords

FT IR; FT Raman; Hydrogen bonding; l cysteine; NBO analysis; NCA

Indexed keywords

FT-IR; FT-RAMAN; HYDROGEN BONDING; L-CYSTEINE; NBO ANALYSIS; NCA;

AMINO ACIDS; AROMATIC POLYMERS; CHARGE TRANSFER; DIMERS; HYDROGEN; ION EXCHANGE; MOLECULAR STRUCTURE; MOLECULES; QUANTUM THEORY; RAMAN SCATTERING; RAMAN SPECTROSCOPY; SPECTROSCOPIC ANALYSIS; VIBRATIONAL SPECTRA;

HYDROGEN BONDS;

CYSTEINE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; HYDROGEN BOND; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; THERMODYNAMICS; ULTRAVIOLET SPECTROPHOTOMETRY; VIBRATION;

CYSTEINE; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SPECTROPHOTOMETRY, ULTRAVIOLET; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; VIBRATION;

EID: 79953024008     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.01.043     Document Type: Article

References (53)

1. G. Bulaj, T. Kortemne, and D. Goldenberg Biochemistry 37 1998 25
2. N.Q. McDonald, and W.A. Hendrickson Cell 73 1993 421
3. M.P. Gamcsik, G.R. Dubay, and B.R. Cox Biochem. Pharmacol. 63 2002 843
4. L.J. Tubbs, E.A. Pegg, and J.A. Tainer DNA Repair 6 2007 1100
5. S.D. Daniels, T.T. Woo, K.X. Luu, M.D. Noll, N.D. Clarke, A.E. Pegg, and J.A. Tainer Nat. Struct. Mol. Biol. 11 2004 8
6. Y.F. Chen, and Z. Rosenzweig Anal. Chem. 74 2002 5132
7. J.L. Chen, Y.C. Gao, Z.B. Xu, G.H. Wu, Y.C. Chen, and C.Q. Zhu Anal. Chim. Acta 577 2006 77
8. S.G. Stepanian, I.D. Reva, E.D. Radchenko, and L. Adamowicz J. Phys. Chem. 102A 1998 4623
9. S.G. Stepanian, R. Fausto, I.D. Reva, E.D. Radchenko, L. Adamowicz, M.T.S. Rosado, and M.L.T.S. Duarte J. Phys. Chem. 102A 1998 1041
10. M. Wolpert, and P. Hellwig Spectrochim. Acta 64A 2006 987
11. D. Chakraborty, and S. Manogaran J. Mol. Struct. (THEOCHEM) 429 1998 31
12. S. Tiwari, and P.C. Mishra Spectrochim. Acta 73A 2009 719
13. S.A. Moggach, S. Clark, and S. Parsons Acta Cryst. 61E 2005 2739
14. D. Troitino, L. Bailey, and F. Peral J. Mol. Struct. (THEOCHEM) 767 2006 131
15. A.G. Nozad, S. Meftah, M.H. Ghasemi, R.A. Kiyani, and M. Aghazadeh Biol. Phys. Chem. 141 2009 49
16. S.Z. Liu, Z.Y. Zhou, X.L. Gong, and X.L. Dong J. Mol. Struct. (THEOCHEM) 717 2005 121
17. Gaussian 03 Program 2004 Gaussian Inc. Wallingford, CT
18. H.B. Schlegel J. Comput. Chem. 3 1982 214
19. P. Pulay, G. Forgarasi, G. Pongor, J.E. Boggs, and A. Vargha J. Am. Chem. Soc. 105 1983 7073
20. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1995 3093
21. J.B. Foresman, and A. Frisch Exploring Chemistry With Electronic Structure Methods second ed. 1996 Gaussion, Inc Pittsburgh, PA
22. T. Sundius J. Mol. Struct. 218 1990 321
23. T. Sundius Vib. Spectrosc. 29 2002 89
24. E.D. Glendening, A.E. Reed, J.E. Carpenter, and F. Weinhold NBO Version 3.1, TCI 1998 University of Wisconsin Madison
25. G. Keresztury, S. Holly, J. Varga, G. Besenyei, A.Y. Wang, and J.R. Durig Spectrochim. Acta 49A 1993 2007
26. G. Keresztury, J.M. Chalmers, P.R. Griffith, Raman Spectroscopy: Theory, in Hand Book of Vibrational Spectroscopy vol. 1 2002 John Wiley & Sons Ltd. New York
27. D.A. Kleinman Phys. Rev. 126 1962 1977
28. K.O. Ferraz, S.M.S.V. Wardell, J.L. Wardell, S.R.W. Louro, and H. Beraldo Spectrochim. Acta 73A 2009 140
29. F.H. Allen Acta Crystallogr. B 58 2002 380
30. S. Chandra, H. Saleem, N. Sundaraganesan, and S. Sebastian Spectrochim. Acta 74A 2009 704
31. G.A. Jaffrey An Introduction to Hydrogen Bonding 1997 Oxford University Press p. 32
32. M. Szafran, A. Komasa, and E.B. Adamska J. Mol. Struct. (THEOCHEM) 827 2007 101
33. C. James, A.A. Raj, R. Reghunathan, I.H. Joe, and V.S. Jayakumar J. Raman Spectrosc. 37 2006 1381
34. Liu Jun-na, Chen Zhi-rang, and Yuan Shen-fang J. Zhejiang Univ. Sci. 6B 2005 584
35. D. Michalska, D.C. Bienko, A.J.A. Bienko, and Z. Latajka J. Phys. Chem. 100 1996 1186
36. N.P.G. Roeges A Guide to the Complete Interpretation of Infrared Spectra of Organic Structures 1994 Wiley New York
37. N.B. Colthup, L.H. Daly, and S.E. Wiberly Introduction to Infrared and Raman Spectroscopy third ed. 1990 Academic Press Boston, MA
38. G. Socrates Infrared Characteristic Group Frequencies 1980 John Wiley and Sons New York
39. S. Nigam, M.M. Patel, and A. Raj J. Phys. Chem. Solids 61 2000 1389
40. D. Sajan, J. Binoy, B. Pradeep, K.V. Krishnan, V.B. Kartha, I.H. Joe, and V.S. Jayakumar Spectrochim. Acta 60A 2004 173
41. K. Furic, V. Mohack, M. Bonifacic, and I. Stefanic J. Mol. Struct. 267 1992 39
42. H.L. McMurry, and V. Thomton Anal. Chem. 24 1952 318
43. E.J. Baran, I. Viera, and M.H. Torre Spectrochim. Acta 66A 2007 114
44. L.J. Bellamy, and R.L. Willams Spectrochim. Acta 9 1957 311
45. L.J. Bellamy The Infrared Spectra of Complex Molecules vol. 2 1980 Chapman and Hall London
46. P.M. Wojciechawski, W. Zierkiewicz, D. Michalska, and P. Hobza J. Chem. Phys. 118 2003 1090
47. A. Sumayya, C.Y. Panicker, H.T. Varghese, and B. Harikumar Rasayan J. Chem. 1 2008 548
48. D.L. Vein, N.B. Colthup, W.G. Fateley, and J.G. Grasselli The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules 1991 Academic Press San Diego
49. B. Smith Infrared Spectral Interpretation. A Systematic Approach 1999 CRC Press Washington, DC
50. R.M. Silverstein, and F.X. Webster Spectrometric Identification of Organic Compounds sixth ed. 2003 John Wiley & Sons Inc. New York
51. G. Varsanyi Vibrational Spectra of Benzene Derivatives 1969 Academic press New York
52. G. Gece Corros. Sci. 50 2008 2981
53. K. Fukui Theory of Orientation and Stereoselection 1975 Springer-Verlag Berlin see also: Fukui, K. Science 218 (1987) 747