Molecular structure and vibrational spectroscopic studies of Chrysin using HF and Density Functional Theory

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 87, Issue , 2012, Pages 67-76

  Sundaraganesan, N ^a   Mariappan, G ^a   Manoharan, S ^a  

^a ANNAMALAI UNIVERSITY   (India)

Author keywords

Chrysin; DFT; HOMO LUMO; NBO; UV; Vibrational assignments

Indexed keywords

CHRYSIN; DFT; HOMO-LUMO; NBO; UV; VIBRATIONAL ASSIGNMENT;

CHARGE TRANSFER; CHEMICAL BONDS; ELECTROMAGNETIC WAVE ABSORPTION; ETHANOL; METHANOL; QUANTUM CHEMISTRY; QUANTUM THEORY; SPECTROSCOPIC ANALYSIS; WATER ABSORPTION;

DENSITY FUNCTIONAL THEORY;

CHRYSIN; FLAVONOID;

ARTICLE; BIGNONIACEAE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; INFRARED SPECTROSCOPY; PASSIFLORA; QUANTUM THEORY; RAMAN SPECTROMETRY; ULTRAVIOLET SPECTROPHOTOMETRY;

BIGNONIACEAE; FLAVONOIDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PASSIFLORA; QUANTUM THEORY; SPECTROPHOTOMETRY, ULTRAVIOLET; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN;

EID: 84855316701     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.11.011     Document Type: Article

References (44)

1. V. Cody, E. Middleton, J.B. Harbone, and A. Beretz Plant Flavonoids in Biology and Medicine. II. Biochemical, Cellular and Medicinal Properties 1988 Liss New York
2. D.K.F. Meijer, and P. Van der Sluijs Pharm. Res. 6 1989 105 118
3. D.W. Lamson, and M.S. Brignall Altern. Med. Rev. 5 2000 196 208
4. G. Zhang, X. Chon, J. Guo, and J. Wang J. Mol. Struct. 921 2009 346 351
5. M.H. Siess, A.M. Le Bon, M.C. Canivenc-Lavier, M.J. Amiot, S. Sabatier, S.Y. Aubert, and M. Suschetet J. Agric. Food Chem. 44 1996 2297 2301
6. J.W. Critchfield, S.T. Butera, and T.M. Folks AIDS Res. Hum. Retroviruses 12 1996 39 46
7. I.B. Tsyrlov, V.M. Mikhailenko, and H.V. Gelboin Biochim. Biophys. Acta 1205 1994 325 335
8. T. Walle, E.A. Eaton, and U.K. Walle Biochem. Pharmacol. 50 1995 731 734
9. Y. Erodgdu, O. Unsalan, and M.T. Gulluoglu Turk. J. Phys. 33 2009 249 259
10. Y. Erodgdu, O. Unsalan, D. Sajan, and M.T. Gulluoglu Spectrochim. Acta A 76 2010 130 136
11. Y. Erodgdu, O. Unsalan, and M.T. Gulluoglu J. Raman Spectrosc. 41 2010 820 828
12. O. Unsalan, Y. Erodgdu, and M.T. Gulluoglu J. Raman Spectrosc. 40 2009 562 570
13. J. Pusz, B. Nitka, A. Zielinska, and I. Wawer Michrochem. J. 65 2000 245 253
14. C. Corredor, T. Teslova, M.V. Canamares, Zhanguochen, J. Zhang, J.R. Lombardi, and M. Leona Vib. Spectrosc. 49 2009 190 195
15. J.P. Cornard, and J.C. Merlin J. Mol. Struct. 569 2001 129 138
16. Y. Erdogdu, O. Unsalan, M. Amalanathan, and I. Huber Joe J. Mol. Struct. 980 2010 24 30
17. Gaussian Inc. Gaussian03 Program 2004 Gaussian Inc. Wallingford
18. M.H. Jamroz, Vibrational Energy Distribution Analysis: VEDA 4 Computer Program, Poland, 2004.
19. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1, TCI, University of Wisconsin, Madison, 1998.
20. G. Kereztury, S. Holly, J. Varga, G. Besenyei, A.Y. Wang, and J.R. Durig Spectrochim. Acta 49A 1993 2007-2017, 2019-2026
21. G. Kereztury Raman spectroscopy: theory J.M. Chalmers, P.R. Griffith, Handbook of Vibrational Spectroscopy vol. 1 2002 John Wiley & Sons Ltd. New York
22. M. Shoja Acta Crystallogr. C 45 1989 828 829
23. H. Sato, J. Dybal, R. Murakami, I. Noda, and Y. Ozaki J. Mol. Struct. 744 2005 35 46
24. G.M. Treboux, D. Maynau, and J.P. Malreu J. Phys. Chem. 99 1995 6417 6423
25. D. Lin-vien, N.B. Colthup, W.G. Fateley, and J.G. Graselli The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecular 1991 Academic Press New York
26. L.J. Bellamy The Infrared Spectra of Complex Molecules vols. 1 and 2 1975 Chapmann & Hall London
27. N.B. Colthup, L.H. Daly, and S.E. Wiberley Introduction to Infrared and Raman Spectroscopy 1990 Academic Press New York
28. B.C. Smith Infrared Spectral Interpretation 1996 CRC Press Boca Raton, FL
29. J. Marshal Ind. J. Phys. 72B 1998 661 667
30. E.T.G. Lutz, and J.H.V. Mass Spectrochim. Acta 42A 1986 749 755
31. D. Michalska, D.C. Bienko, A.J.A. Bienko, and Z. Latajaka J. Phys. Chem. 100 1996 1186 1193
32. G. Varsanyi Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives vol. I 1974 Adam Hilger London
33. V.K. Rastogi, M.A. Palafox, R.P. Tanwar, and L. Mittal Spectrochim. Acta 58 2002 1987 2004
34. M. Silverstein, G. Glayton Basseler, and C. Morill Spectrometric Identification of Organic Compounds 1981 Wiley New York
35. E. Scrocco, and J. Tomasi Adv. Quantum Chem. 11 1978 115 193
36. N. Okulik, and A.H. Jubert Internet Electron. J. Mol. Des. 4 2005 17 30
37. P. Politzer, and J.S. Murray Theor. Chem. Acc. 1087 2002 134 142
38. K.B. Borisenkl, C.W. Boch, and I.J. Hargittai J. Phys. Chem. 98 1994 1442 1448
39. R.G. Pearson J. Org. Chem. 54 1989 1423 1430
40. J.I. Aihara Phys. Chem. Chem. Phys. 2 2000 3121 3125
41. X. Liu, T.G. Schmalz, and D.J. Klein Chem. Phys. Lett. 188 1992 550 554
42. M.D. Diener, and J.M. Alford Nature (London) 393 1998 668 671
43. R.G. Pearson Proc. Natl. Acad. Sci. U.S.A. 83 1986 8440 8441
44. R.G. Pearson J. Am. Chem. Soc. 110 1988 2092 2097