Molecular structure, vibrational spectra and nonlinear optical properties of l-Valine Hydrobromide: DFT study

Journal of Molecular Structure

Volumn 985, Issue 1, 2011, Pages 48-56

  Amalanathan, M ^a   Hubert Joe, I ^a   Rastogi, V K ^b  

^a MAR IVANIOS COLLEGE   (India)

^b Physics Department   (India)

Author keywords

DFT; First order hyperpolarizability; FT IR; FT Raman; NBO

Indexed keywords

DFT; FIRST ORDER; FT-IR; FT-RAMAN; NBO;

AMINO ACIDS; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN BONDS; NONLINEAR OPTICS; OPTICAL MATERIALS; RAMAN SPECTROSCOPY;

OPTICAL PROPERTIES;

EID: 78650513082     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.10.012     Document Type: Article

References (54)

1. H.O. Mercy, L.F. Warren, M.S. Webb, C.A. Ebbers, S.P. Velsko, G.C. Kennedy, and G.C. Catella Appl. Opt. 31 1992 5051
2. X.Q. Wang, D. Xu, D.R. Yuan, Y.P. Tian, W.T. Yu, S.Y. Sun, Z.H. Yang, Q. Fang, M.K. Lu, Y.X. Yan, F.Q. Meng, S.Y. Guo, G.H. Zhang, and M.H. Jiang Met. Res. Bull. 34 2003 199
3. P.A. Angelimary, and S. Dhanuskodi Cryst. Res. Technol. 36 2001 1231
4. R. Rajasekaran, P. Mohan Kumar, R. Jayavel, and P. Ramasamy J. Cryst. Growth 311 2002 270
5. D. Xu, M. Jiang, and Z. Tan Acta Chem. Sin. 41 1983 570
6. M. Kitazawa, R. Higuchi, and M. Takahashi Appl. Phys. Lett. 64 1994 2477
7. L. Misogati, A.T. Varela, F.D. Nunes, V.S. Bagnato, F.E.A. Melo, J. Mendes Filho, and C. Zilio Opt. Mater. 6 1996 147
8. W.S. Wang, M.D. Aggarwal, J. Choi, T. Gebre, A.D. Shields, B.G. Penn, and D.O. Frazier J. Cryst. Growth 578 1999 198
9. S.B. Monaco, L.E. Davis, S.P. Velsko, F.T. Wang, D. Eimerl, and A.J. Zalkin J. Cryst. Growth 85 1987 252
10. G. Ramesh Kumar, S. Gokul Raj, R. Mohan, and R. Jayavel Cryst. Growth Des. 6 2006 1308
11. Bradley Ferguson, and Xi-Cheng Zhang Nat. Mater. 1 2002 26
12. M.B. Johnston, and L.M. Herz Chem. Phys. Lett. 377 2003 256
13. E.J.W. List, and C. Creely Chem. Phys. Lett. 325 2000 132
14. X.F. Ma, and X.C. Zhang J. Opt. Soc. Am. 10B 1993 1175
15. G. Ramesh Kumar, S. Gokul Raj, R. Mohan, and R. Jayavel J. Cryst. Growth 283 2005 193
16. H.A. Petrosyan, H.A. Karapetyan, M.Yu. Antinpin, and A.M. Petrosyan J. Cryst. Growth 275 2005 1919
17. Kechen Wu, Caiping Liu, Caiping Liu, and Chaoyong Mang Opt. Mater. 29 2007 129
18. Tsonko M. Kolev, Denitsa Y. Yancheva, Bistra A. Stamboliyska, Momtchil D. Dimitrov, and Rüdiger Wortmann Chem. Phys. 348 2008 45
19. Ihsan M. Kenawi, Aladin H. Kamel, and Rifaat H. Hilal J. Mol. Struct. (Theochem) 851 2008 46
20. P.A. Fantin, P.L. Barbieri, A. Canal Neto, and F.E. Jorge J. Mol. Struct. (Theochem) 810 2007 103
21. M. Drozd, and M.K. Marchewka Spectrochim. Acta A 64 2006 6
22. H. Arslan, O. Algul, and T. Onkol Spectrochim. Acta A 70 2008 606
23. 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, 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. Liashenko, 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, and J.A. Pople Gaussian 03W, Version 6.0 2004 Gaussian, Inc. Wallingford, CT
24. R.I. Dennington, T. Keith, J. Millam, K. Eppinnett, and W. Hovell Gauss View, Version 3.09 2003 Semichem, Inc. Shawnee Mission, KS
25. A.P. Scott, and L. Random J. Phys. Chem. 100 1996 16502
26. G. Keresztury, S. Holly, J. Varga, G. Besenyei, A.Y. Wang, and J.R. Durig Spectrochim. Acta A 49 2007 1993
27. G. Keresztury, J.M. Chalmers, and P.R. Griffith Raman Spectroscopy: Theory in Handbook of Vibrational Spectroscopy vol. 1 2002 John Wiley & Sons Ltd. New York
28. M.H. Jamróz, Vibrational Energy Distribution Analysis VEDA 4, Warsaw, 2004.
29. S. Pandiarajan, B. Sridhar, and R.K. Rajaram Acta Crystallogr. E57 2001 466
30. A.E. Reed, L.A. Curtiss, and F. Weinhold Chem. Rev. 88 1988 899
31. J.P. Foster, and F. Weinhold J. Am. Chem. Soc. 102 1980 7211
32. F. Weinhold, and C.R. Landis Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective 2005 Cambridge University Press New York
33. H.W. Thomson, and P. Torkington J. Chem. Soc. 1945 640
34. E.D. Glendening, J.K. Badenhoop, A.E. Reed, J.E. Carpenter, J.A. Bohmann, C.M. Morales, and F. Weinhold NBO 5.0 2001 Theoretical Chemistry Institute University of Wisconsin, Madison
35. Jana Chocholousova, Vladimir Spirko, and Pavel Hobza Phys. Chem. Chem. Phys. 6 2004 37
36. I.V. Alabugin, M. Manoharan, S. Peabody, and F. Weinhold J. Am. Chem. Soc. 125 2003 5973
37. S. Stewart, and P.M. Fredricks Spectrochim. Acta A 55 1999 1641
38. P. Schuster P. Schuster, G. Zundel, C. Sandorfy, The Hydrogen Bond. I. Theory 1976 North-Holland Amsterdam
39. K. Morokuma, and K. Kitaura P. Politzer, D.G. Truhlar, Chemical Applications of Atomic and Molecular Electrostatic Potentials 1981 Plenum Press New York
40. V. Kollman P. Politzer, D.G. Truhlar, Chemical Applications of Atomic and Molecular Electrostatic Potentials 1981 Plenum Press New York
41. U. Singh, and P. Kollman J. Chem. Phys. 80 1984 353
42. P. Kollman, J. McKelvey, A. Johansson, and S. Rothenberg J. Am. Chem. Soc. 97 1975 955
43. G. Leroy, G. Louterman-Leloup, and P. Ruelle Bull. Soc. Chim. Belg. 85 1976 205
44. D.A. Kleinman Phys. Rev. 126 1962 1977
45. L.J. Bellamy The Infrared Spectra of Complex Molecules 1975 John Wiley and Sons, Inc., NewYork
46. G. Socrates Infrared Characteristic Group Wavenumber 1980 John Wiley and Sons New York
47. G. Dhanaraj, M.R. Srinivasan, and H.L. Bhat J. Raman Spectrosc. 22 1991 177
48. Z.R. Grabowski, K. Rotkiewicz, and W. Rettig Chem. Rev. 1033 2003 907
49. G. Maroulis J. Mol. Struct. (Theochem) 633 2003 177
50. John Clarkson, and W. Even Smith J. Mol. Struct. 655 2003 413
51. F. Pearson, and M.A. Slifkin Spectrochim. Acta 28A 1972 2403
52. B. Smith Infrared Spectral Interpretation 1999 CRC Press
53. P. Hobza, and Z. Havlas Chem. Rev. 100 2000 4253
54. N.B. Colthup, L.H. Daly, and S.E. Wiberley Introduction to Infrared and Raman Spectroscopy 1990 Academic Press New York