Density functional theory calculation and vibrational spectral analysis of 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one

Journal of Raman Spectroscopy

Volumn 41, Issue 9, 2010, Pages 1076-1084

  Amalanathan, M ^a   Joe, I Hubert ^a   Kostova, Irena ^b  

^a MAR IVANIOS COLLEGE   (India)

^b MEDICAL UNIVERSITY OF SOFIA   (Bulgaria)

Author keywords

Coumarin; DFT; FT IR spectra; NBO analysis; Raman spectra

Indexed keywords

HYDROGEN BONDS; SPECTRUM ANALYSIS; STRUCTURAL OPTIMIZATION;

2H 1 BENZOPYRAN 2 ONES; COUMARIN; DENSITY-FUNCTIONAL THEORY CALCULATIONS; DENSITY-FUNCTIONAL-THEORY; FOURIER TRANSFORM INFRARED; FOURIER TRANSFORM RAMAN; FT-IR SPECTRUM; NATURAL BOND ORBITAL ANALYSIS; SPECTRA'S; WAVE NUMBERS;

DENSITY FUNCTIONAL THEORY;

EID: 77955919054     PISSN: 03770486     EISSN: 10974555     Source Type: Journal    
DOI: 10.1002/jrs.2543     Document Type: Article

References (50)

1. U. P. Masche, K. M. Rentsch, A. Felten, P. J. Meier, K. E. Fittinger, Eur. J. Clin. Pharmacol. 1999, 54, 865.
2. I. Kostova, N. Trendafilova, G. Momekov, J. Inorg. Biochem. 2005, 99, 477.
3. G. Luzzatto, F. Fabris, R. D. B. Zanon, A. Giralami, Arzneim. Forsch 1986, 36, 972.
4. I. Kostova, I. Manolov, I. Nicolova, N. Danchev, Farmaco 2001, 56, 707.
5. I. Georgieva, I. Kostova, N. Trendafilova, V. K. Rastogi, G. Bauer, W. Kiefer, J. Raman Spectrosc. 2006, 37, 742.
6. I. Kostova, N. Trendafilova, T. Mihailov, Chem. Phys. 2005, 314, 73.
7. N. Trendafilova, I. Kostova, V. K. Rastogi, I. Georgieva, G. Bauer, W. Kiefer, J. Raman Spectrosc. 2006, 37, 808.
8. I. Kostova, N. Trendafilova, I. Georgieva, Spectrosc. Lett. 2007, 40, 65.
9. T. Mihaylov, N. Trendafilova, I. Kostova, I. Georgieva, G. Bauer, Chem. Phys. 2006, 327, 209.
10. I. Kostova, I. Manolov, I. Nicolova, S. Konstantinov, M. Karaivanova, Eur. J.Med. Chem. 2001, 36, 339.
11. I. Kostova, I. Manolov, S. Konstantinov, M. Karaivanova, Eur. J. Med. Chem. 1999, 34, 63.
12. I. Manolov, I. Kostova, S. Konstantinov, M. Karaivanova, Eur. J. Med. Chem. 1999, 34, 853.
13. D. Hutchinson, J. Tomlinson, Tetrahedron 1969, 25, 2531.
14. E. J. Valente, E. C. Lingafelter, W. R. Porter, W. F. Trager, J. Med. Chem. 1977, 20, 1489.
15. E. J. Valente, W. F. Trager, L. H. Jensen, Acta Crystallogr. 1975, B31, 954.
16. E. J. Valente, W. F. Porter, W. F. Trager, J. Med. Chem. 1978, 21(2), 231.
17. T. Mihaylov, I. Georgieva, G. Bauer, I. Kostova, I. Manolov, N. Trendafilova, Int. J. Quantum. Chem. 2006, 106, 1304.
18. I. Georgieva, N. Trendafilova, W. Kiefer, V. K. Rastogi, I. Kostova, Vib. Spectrosc. 2007, 44, 78.
19. J. P. Abraham, I. H. Joe, V. George, O. F. Nielsen, V. S. Jayakumar, Specrochim. Acta 2003, 59A, 193.
20. D. Sajan, I. H. Joe, J. Zaleski, V. S. Jayakumar, Laser Phys. Lett. 2005, 2, 343.
21. R. G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford: New York, 1989.
22. R. O. Jones, O. Gunnarson, Rev. Mol. Phys. 1989, 61, 689;
23. T. Ziegler, Chem. Rev. 1991, 91, 651.
24. W. Kohn, L. J. Sham, Phys. Rev. 1965, A140, 1133.
25. C. James, G. R. Pettit, O. F. Nielsen, V. S. Jayakumar, I. H. Joe, Spectrochim. Acta 2008, 70A, 1208.
26. A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
27. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
28. 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, J. A. Pople, Gaussian 03, Revision C.02, Gaussian Inc.:Wallingford, 2004.
29. A. P. Scott, L. Random, J. Phys. Chem. 1996, 100, 16502.
30. G. Keresztury, S. Holly, J. Varga, G. Besenyei, A. Y. Wang, J. R. Durig, Spectrochim. Acta, Part A 1993, 49, 2007.
31. G. Keresztury, J. M. Chalmers, P. R. Griffith, Raman Spectroscopy: Theory in Handbook of Vibrational Spectroscopy, John Wiley & Sons Ltd: New York, 2002, vol. 1.
32. H.W. Thomson, P. Torkington, J. Chem. Soc. 1945, 171, 640.
33. E.D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, F. Weinhold, NBO 5.0, Theoretical Chemistry Institute, University of Wisconsin:Madison, 2001.
34. F. Weinhold, Nature 2001, 411, 539.
35. F. Weinhold, C. Landis, Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective, Cambridge University Press: Cambridge, 2005.
36. F. R. Dollish, W. G. Fateley, F. F. Bentley, Characteristic Raman Frequencies of Organic Compounds, Wiley: New York, 1974.
37. M. Gussoni, C. Castiglioni, J.Mol. Struct. 2000, 521, 1.
38. M. Gussoni, C. Castiglioni, G. Zerbi, J. Phys. Chem. 1984, 88, 600.
39. D. Lin-Vein, N. B. Colthup, W. G. Fateley, J. G. Grasselli, The Handbook of Infrared an Raman Characteristic Frequencies of Organic Molecules, Academic Press: San Diego, 1991.
40. M. Adant, J. Dupis, L. Bredas, Int. J. Quantum. Chem. 2004, 56, 497.
41. B. Smith, Infrared Spectral Interpretation: A Systematic Approach, CRC press: Washington, DC, 1998.
42. V. Varsanyi, Vibrations Spectra of Benzene Derivatives, Academic Press: New York, 1969.
43. G. Socrates, Infrared Characteristic Group of Frequencies, Wiley-Inter Science: New York, 1980.
44. R. A. Yadav, I. S. Sing, Indian J. Pure Appl. Phys. 1985, 23, 626.
45. D. A. Kleinman, Phys. Rev. 1977, 126, 1962.
46. L. A. Curtiss, P. C. Redfern, K. Raghavachari, J. A. Pople, J. Chem. Phys. 1998, 109, 42.
47. P. Hohenberg, W. Kohn, Phys. Rev. 1964, B136, 864.
48. W. Kohn, L. Sham, Phys. Rev. 1965, A140, 1133.
49. M. Springborg, in Density-Functional Methods in Chemistry and Materials Science, (Ed.: M. Springborg, John Wiley and Sons: Chichester, 1997.
50. T. Koopmans, Physica (The Hague) 1933, 10, 104.