Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), rst order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 78, Issue 2, 2011, Pages 590-600

  Sebastian, S ^a   Sundaraganesan, N ^b   Karthikeiyan, B ^b   Srinivasan, V ^b  

^a SRI MANAKULA VINAYAGAR ENGINEERING COLLEGE   (India)

^b ANNAMALAI UNIVERSITY   (India)

Author keywords

4 Methyl 2 cyanobiphenyl; First order hyperpolarizability; NBO; NMR; TD DFT; Vibrational spectra

Indexed keywords

CYANOBIPHENYLS; FIRST ORDER; NBO; NMR; TD-DFT;

AROMATIC POLYMERS; CHARGE TRANSFER; CHEMICAL BONDS; ELECTRONIC PROPERTIES; FOURIER TRANSFORMS; ION EXCHANGE; MOLECULES; NUCLEAR MAGNETIC RESONANCE; QUANTUM CHEMISTRY; QUANTUM THEORY; RAMAN SPECTROSCOPY; RESONANCE; VIBRATIONAL SPECTRA;

DENSITY FUNCTIONAL THEORY;

4 METHYL 2 CYANOBIPHENYL; 4-METHYL-2-CYANOBIPHENYL; BIPHENYL; BIPHENYL DERIVATIVE; CARBON; NITRILE; PROTON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; INFRARED SPECTROSCOPY; KINETICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; STATIC ELECTRICITY; ULTRAVIOLET SPECTROPHOTOMETRY; VIBRATION;

BIPHENYL COMPOUNDS; CARBON ISOTOPES; KINETICS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NITRILES; PROTONS; QUANTUM THEORY; SPECTROPHOTOMETRY, ULTRAVIOLET; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; STATIC ELECTRICITY; VIBRATION;

EID: 79151476733     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2010.11.028     Document Type: Article

References (65)

1. V. Krishnakumar, G. Keresztury, R. Sundis, and T. Ramaswamy J. Mol. Struct. 704 2004 9
2. M.A. Palafox, V.K. Rastogi, and L. Mittal Int. J. Quantum Chem. 94 2003 189
3. H. Irugartingev, E. Fettle, T. Eschev, P. Tinneteld, S. Nord, and S. Fauer Eur. J. Org. Chem. 3 2000 455
4. J.H.S. Green Spectrochim. Acta 17 1961 607
5. J.H.S. Green, and D.J. Harrison Spectrochim. Acta A 32 1976 1279
6. H. Abramczyk, and W. Reimschussel Proceedings of the IV International Conference of Raman Spectroscopy Tokyo 1984 174
7. S. Ram, B.K. Gupta, and J.S. Tadav Ind. J. Pure. Appl. Phys. 19 1981 1110
8. V. Krishnakumar, G. Keresztury, T. Sundius, and R. Ramasamy J. Mol. Struct. 702 2004 9
9. V. Mukherjee, K. Singh, N.P. Singh, and R.A. Yadav Vib. Spectrosc. 47 2008 26
10. V. Mukherjee, K. Singh, N.P. Singh, and R.A. Yadav Spectrochim. Acta A 71 2008 571
11. C. Passingam, P.J. Hendra, and C. Hodge Spectrochim. Acta A 47 1991 1235
12. G.K. Johri, V. Prabkash, and C.L. Srivastava Indian J. Pure Appl. Phys. 14 1976 418
13. S.S. Andrews, and S.G. Boxer J. Phys. Chem. A 106 2002 469
14. I.T. Suydam, and S. Boxer Biochemistry 42 2003 12050
15. I.T. Suydam, C.D. Snow, V.S. Pande, and S.G. Boxer Science 313 2006 200
16. G.D. Fleming, I. Golsio, A. Aracena, F. Celis, L. Vera, R. Koch, and M.C. Vallette Spectrochim. Acta A 71 2008 1049
17. N. Sundaraganesan, C. Meganathan, B.D. Joshua, P. Mani, and A. Jayaprakash Spectrochim. Acta A 71 2008 1134
18. N. Sundaraganesan, G. Elango, S. Sebastian, and P. Subramani Indian J. Pure Appl. Phys. 47 2009 481
19. D. Sajan, J. Binoy, B. Pradeep, K. Venkatakrishnan, V.B. Kartha, I.H. Joe, and V.S. Jayakumar Spectrochim. Acta A 60 2004 173
20. J.P. Abraham, I.H. Joe, V. George, O.F. Nielson, and V.S. Jayakumar Spectrochim. Acta A 59 2003 193
21. P.S. Kushwaha, and P.C. Mishra Int. J. Quant. Chem. 76 2000 700
22. Gaussian Inc. Gaussian 03 Program 2004 Gaussian Inc. Wallingford, CT
23. H.B. Schlegel J. Comput. Chem. 3 1982 214
24. P. Pulay, G. Forgarasi, G. Pongor, J.E. Boggs, and A. Vargha J. Am. Chem. Soc. 105 1983 7073
25. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1985 3093
26. J.B. Foresman, and A. Frisch Exploring Chemistry With Electronic Structure Methods second ed. 1996 Gaussion, Inc. Pittsburgh, PA
27. T. Sundius J. Mol. Struct. 218 1990 321
28. T. Sundius Vib. Spectrosc. 29 2002 89
29. E.D. Glendening, A.E. Reed, J.E. Carpenter, and F. Weinhold NBO version 3.1, TCI 1998 University of Wisconsin Madison
30. R. Ditchfield, Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility, 56 (1972) 5688.
31. K. Wolinski, J.F. Hinton, and P. Pulay J. Am. Chem. Soc. 112 23 1990 8251
32. N. Azizi, A.A. Rostami, and A. Godarzian J. Phys. Soc. Jpn. 74 2005 1609
33. M. Rohlfing, C. Leland, C. Allen, and R. Ditchfield Chem. Phys. 87 1984 9
34. G. Keresztury, S. Holly, J. Varga, G. Besenyei, A.Y. Wang, and J.R. Durig Spectrochim. Acta A 49 1993 2007
35. 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
36. D.A. Kleinman Phys. Rev. 126 1962 1977
37. H. Neugebauer, C.K. Varnstrom, C. Brabec, N.S. Sariciftici, R. Kiebooms, E. Wudl, and S. Luzzati J. Chem. Phys. 110 1999 12108
38. A.M. Brouwer, and R. Wilbrandt J. Phys. Chem. 100 1996 6978
39. Q.B. Song, Y.Z. Li, C.Z. Qi, T.H. Shen, and H.B. Wang Acta Crystallogr. E 59 2003 1944
40. J.V. Prasad, S.B. Rai, and S.N. Thakur Chem. Phys. Lett. 164 1989 629
41. M.K. Ahmed, and B.R. Henry J. Phys. Chem. 90 1986 1737
42. M. Szafran, A. Komasa, and E.B. Adamska J. Mol. Struct. (THEOCHEM) 827 2007 101
43. C. James, A. Amal Raj, R. Reghunathan, I. Hubert Joe, and V.S. Jayakumar J. Raman. Spectrosc. 37 2006 1381
44. J.-N. Liu, Z.-R. Chen, S.-F. Yuan, and J. Zhejiang Univ. Sci. B 6 2005 584
45. G. Varsanyi Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives vols. 1-2 1973 Academic Kiaclo Budapet
46. N. Sundaraganesan, S. Ilakiamani, and B.D. Joshua Spectrochim. Acta A 67 2007 287
47. V. Kumar, Y. Panikar, M.A. Palafox, J.K. Vats, I. Kostova, K. Lang, and V.K. Rastogi Indian J. Pure Appl. Phys. 48 2010 85
48. L. Deady, A.R. Katritzky, R.A. Shanks, and R.A. Topson Spectrochim. Acta A 29 1973 115
49. T. Satto, M. Yamakawa, and M. Takasuka J. Mol. Struct. 90 1981 359
50. N.B. Colthup, L.H. Daly, and S.E. Wiberly Introduction of Infrared and Raman Spectroscopy third ed. 1990 Academic Press New York
51. N.P. Roeges A Guide to the Complete Interpretation of Infrared Spectra of Organic Structures 1994 Wiley New York
52. W.O. George, and S. Mcintyre Introduction to Spectroscopy 1987 John Wiley New York
53. W.B. Tzeng, K. Narayanan, J.L. Lin, and C.C. Tung Spectrochim. Acta A 55 1999 153
54. P. Jona, M. Gussoni, and G. Zerbi J. Mol. Struct. 95 1982 15
55. P. Jona, M. Gussoni, and G. Zerbi J. Mol. Struct. 89 1982 349
56. G. Socrates Infrared Characteristic Group Frequencies 1987 John Wiley New York
57. T. Shimanouchi, Y. Kakiuti, and I. Gamo J. Chem. Phys. 25 1956 1245
58. 13NMR spectroscopy 1988 John Wiley and Sons Chichester
59. 13Chemical shifts in structure and Spectrochemical analysis 1994 VCH Publishers Deerfield Beach
60. M. Karaback, M. Cinar, and M. Kurt J. Mol. Struct. 982 2010 22
61. Y. Ataly, D. Avci, and A. Baolu Struct. Chem. 19 2008 239
62. T. Vijayakumar, I. Hubert Joe, C.P.R. Nair, and V.S. Jayakumar Chem. Phys. 343 2008 83
63. G. Gece Corros. Sci. 50 2008 2981
64. K. Fukui Theory of Orientation and Stereo Selection 1975 Springer-Verlag Berlin (see also: K. Fukui, Science 218 (1987) 747)
65. D.F.V. Lewis, C. Ioannides, and D.V. Parke Xenobiotica 24 1994 401