Structural conformations and vibrational spectral study of chloroflavone with density functional theoretical simulations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 76, Issue 2, 2010, Pages 130-136

  Erdogdu, Y ^a   Unsalan, O ^b   Sajan, D ^c   Gulluoglu, M T ^a  

^a AHI EVRAN UNIVERSITY   (Turkey)

^b ISTANBUL UNIVERSITY   (Turkey)

^c BISHOP MOORE COLLEGE   (India)

Author keywords

6 Chloroflavone; Density functional theory; Infrared spectra; Raman Spectra

Indexed keywords

[CARBONYL; CONFORMATIONAL STABILITIES; DENSITY FUNCTIONALS; EQUILIBRIUM GEOMETRIES; FT-IR SPECTRUM; FUNDAMENTAL VIBRATIONS; HYDROGEN BONDINGS; INFRARED SPECTRA; INFRARED SPECTRUM; MOLECULAR ORBITAL ENERGY; NIR-FT RAMAN; RAMAN SPECTRA; SPECTRAL STUDIES; STRETCHING VIBRATIONS; STRUCTURAL CONFORMATIONS; THEORETICAL SIMULATION; VIBRATIONAL WAVENUMBERS; WAVE NUMBERS;

CONFORMATIONS; HYDROGEN BONDS; INFRARED SPECTROSCOPY; MOLECULAR ORBITALS; RAMAN SCATTERING; RAMAN SPECTROSCOPY; SPECTROSCOPIC ANALYSIS; STRETCHING;

DENSITY FUNCTIONAL THEORY;

6 CHLOROFLAVONE; 6-CHLOROFLAVONE; FLAVONE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; INFRARED SPECTROSCOPY; NEAR INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY;

FLAVONES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTROSCOPY, NEAR-INFRARED; SPECTRUM ANALYSIS, RAMAN;

EID: 77953289632     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2010.02.043     Document Type: Article

References (37)

1. Harborne J.B., and Williams C.A. Phytochemistry 55 6 (2000) 481-504
2. Karakaya S., and Sedef N.E.L. Food Chem. 66 3 (1999) 289-292
3. Middleton E., Kandaswami C., and Theoharides T.C. Pharm. Rev. 52 4 (2000) 673-751
4. http://chemicalland21.com/fc/FLAVONES.htm.
5. Etter M.C., Urbanczyk-Lipowska Z., Baer S., and Barbara P.F. J. Mol. Struct. 144 (1986) 155-167
6. van Acker S., de Groot A.B.E., van den Berg M.J., Tromp D.J., Donne-Op den G., Kelder M.N.L., van der Vigh G., and Bast W.J.F. Chem. Res. Toxicol. 9 (1996) 1305-1317
7. Cornard J.P., Merlin J.C., Boudet A.C., and Vrielynk L. Biospectroscopy 3 (1997) 183-193
8. Abraham J.P., Sajan D., Mathew J., Joe I.H., George V., and Jayakumar V.S. J. Raman Spectrosc. 39 (2008) 1821-1831
9. Erdogdu Y., Unsalan O., and Gulluoglu M.T. Turk. J. Phys. 33 (2009) 249-259
10. Y. Erdogdu, O. Unsalan, M.T. Gulluoglu, J. Raman Spectrosc., in press.
11. Unsalan O., Erdogdu Y., and Gulluoglu M.T. J. Raman Spectrosc. 40 5 (2009) 562-570
12. Vrielynck L., Cornard J.P., Merlin J.C., and Lautie M.F. Spectrochim. Acta A 50 (1993) 2177-2188
13. Pereira G.K., Donate P.M., and Galemeck S.E. J. Mol. Struct. (Theochem). 363 (1996) 87-96
14. Pereira G.K., Donate P.M., and Galemeck S. J. Mol. Struct. (Theochem). 392 (1997) 169-179
15. Ishiki H.M., Donate P.M., and Galemeck S.E. J. Mol. Struct. (Theochem). 423 (1998) 235-243
16. Meyer M. J. Quantum Chem. 76 (2000) 724-737
17. 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. 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 03, Revision C.02, Gaussian, Inc., Wallingford CT, 2004.
18. Firsch- A., Nielsen- A.B., and Holder A.L. Gaussview Users Manual (2000), Gaussian Inc., Pitsburg
19. Wysokinski R., Hernik K., Szostak R., and Michalska D. Chem. Phys. 333 (2007) 37-48
20. Waller M.P., Hibbs D.E., Overgaard J., Hanrahan J.R., and Hambley T.W. Spectrochim. Acta 59 (2003) 767-768
21. Thinagar S., Velmurugan D., Raj S.S.S., Fun H.-K., Gupta S.C., Merazig H., and Bouacida S. Acta Cryst. C 59 (2003) 181-183
22. Hall B.J., Hanrahan J.R., Johnston G.A.R., Hambley T.W., and Hibbs D.E. Acta Cryst. E 57 (2001) 592-593
23. Mantas A., Deretey E., Ferretti F.H., Estrada M., and Csizmadia I.G. J. Mol. Struc. (Theochem). 504 (2000) 77-103
24. Kendi E., Özbey S., Bozdag O., and Ertan R. Acta Cryst. C 56 (2000) 457-458
25. Shoja M. Acta Cryst. C 46 (1990) 517-519
26. Shoja M. Acta Cryst. C 48 (1992) 2033-2035
27. Kendi E., Özbey S., Tunçbilek M., and Ertan R. Cryst. Res. Technol. 5 (1996) 457-458
28. Vijayalakshmi J., Rajan S.S., Srinivasan R., and Ramachandran Nair A.G. Acta Cryst. C 42 (1986) 1752-1753
29. Vrielynck L., Cornard J.P., Merlin J.C., and Lautie M.F. Spectrochim. Acta A 50 (1994) 2177-2188
30. Vrielynck L., Cornard J.P., Merlin J.C., and Bopp P. J. Mol. Struc. 297 (1993) 227-234
31. Cornard J.P., Boudet A.C., and Merlin J.C. Spectrochim. Acta A 57 (2001) 591-602
32. Cornard J.P., Vrielynck L., Merlin J.C., and Wallet J.C. Spectrochim. Acta A 51 (1995) 913-923
33. Smith B. Infrared Spectral Interpretation. A Systematic Approach (1999), CRC Press, Washington, DC
34. Dollish F.R., Fateley W.G., and Bentley F.F. Characteristic Raman Frequencies of Organic Compounds (1997), John Wiley & Sons, New York
35. Varsanyi G. Vibrational Spectra of Benzene Derivatives (1969), Academic press, New York
36. Colthup N.B., Daly L.H., and Wiberley S.E. Introduction to Infrared and Raman Spectroscopy (1990), Academic Press, New York
37. Durig J.R., Bergana M.M., and Phan H.V. J. Raman Spectrosc. 22 (1991) 141-154