Structural and spectral properties of 4-bromo-1-naphthyl chalcones: A quantum chemical study

Journal of Physical Chemistry A

Volumn 115, Issue 24, 2011, Pages 6594-6602

  Nithya, R ^a   Santhanamoorthi, N ^a   Kolandaivel, P ^a   Senthilkumar, K ^a  

^a BHARATHIAR UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; EMISSION SPECTROSCOPY; GEOMETRY; ISOMERS; OPTICAL PROPERTIES; QUANTUM CHEMISTRY;

ABSORPTION AND EMISSION SPECTRA; CHALCONES; CONFIGURATION INTERACTIONS; ELECTRON-DONATING GROUP; ELECTRONWITHDRAWING; EXCITED-STATE GEOMETRIES; GEOMETRICAL PARAMETERS; POLARIZABLE CONTINUUM MODEL; QUANTUM CHEMICAL STUDIES; QUANTUM-CHEMICAL METHODS; RELATIVE STABILITIES; SOLVENT PHASE; SPECTRAL PROPERTIES; STRUCTURAL AND OPTICAL PROPERTIES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TRANS-ISOMERS;

EXCITED STATES;

EID: 84962423930     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1098393     Document Type: Article

References (45)

1. Cockerman, M. P.; Frazier, C. C.; Guha, S.; Chauchard, E. A. Appl. Phys. B: Laser Opt. 1991, 53, 275
2. Zaho, B.; Zhang, D.; Cao, Y.; Chen, W. J.; Sun, Z. R.; Wang, Z. G. Acta Phys. Chim. Sin. 2000, 16, 422
3. Mager, L.; Melzer, C.; Barzoukas, M.; Fort, A.; Mery, S.; Nicoud, J. F. Appl. Phys. Lett. 1997, 71, 2248
4. Monroe, B.; Smothers, W. K.; Keys, E. D.; Krebs, R. R.; Mickish, J. D.; Harrington, F. A.; Schicker, S. R.; Armstrong, K. M.; Chan, D. M. T.; Weathers, I. C. J. Imaging Sci. 1991, 35, 19
5. Anto, R. J.; Sukumarana, K.; Kuttana, G.; Raob, M. N.; Subbarajuc, V.; Kuttana, R. Cancer Lett. 1995, 97, 33
6. Liu, M.; Wilairat, P.; Go, M. L. J. Med. Chem. 2001, 44, 4443
7. Murakami, S.; Muramatsu, M.; Aihara, H. Biochem. Pharmacol. 1991, 42, 1447
8. Dhar, D. N. The Chemistry of Chalcones and Related Compounds; Wiley-Interscience: New York, 1981.
9. Batovska, D.; Parushev, S.; Slavova, A.; Bankova, V.; Tsvetkova, I.; Ninova, M.; Najdenski, H. Eur. J. Med. Chem. 2007, 42, 87
10. Rurack, K.; Bricks, J. L.; Reck, G.; Radeglia, R.; Resch-Genger, U. J. Phys. Chem. A 2000, 104, 3087
11. Rurack, K.; Dekhtyar, M. L.; Bricks, J. L.; Resch-Genger, U. J. Phys. Chem. A 1999, 103, 9626
12. Wang, P.; Wu, S. J. Photochem. Photobiol., A 1995, 86, 109
13. Thirunarayanan, G.; Gopalakrishnan, M.; Vanagamudi, G. Spectrachim. Acta, Part A 2007, 67, 1106
14. Casida, M. E. In Recent Advances in Density Functional Methods, Part I; Chong, D. P., Ed.; World Scientific: Singapore, 1995.
15. Gross, E. K. U.; Dobson, J. F.; Petersilka, M. In Density Functional Theory II; Nalewajski, R. F., Ed.; Springer: Heidelberg. 1996.
16. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J. Phys. Chem. 1992, 96, 135
17. Petit, L.; Adamo, C.; Russo, N. J. Phys. Chem. B 2005, 109, 12214
18. Jacquemin, D.; Preat, J.; Wathelet, V.; Fontaine, M.; Perpete, E. A. J. Am. Chem. Soc. 2006, 128, 2072
19. Pezzella, A.; Panzella, L.; Crescenzi, O.; Napolitano, A.; Navaratman, S.; Edge, R.; Land, E. J.; Barone, V.; dIschia, M. J. Am. Chem. Soc. 2006, 128, 15490
20. Improta, R.; Barone, V.; Santoro, F. Angew. Chem., Int. Ed. 2007, 46, 405
21. Ciofini, I.; Adamo, C. J. Phys. Chem. A 2007, 111, 5549
22. Burke, K.; Werschnik, J.; Gross, E. K. U. J. Chem. Phys. 2005, 123, 062206
23. Li, X.; Liu, X.; Wu, Z.; Zhang, H. J. Phys. Chem. A 2008, 112, 11190
24. Li, W.; Wang, Y.-B.; Pavel, I.; Yuan, Q.; Ye, Y.; Fu, E.-Q.; Luo, M.-D.; Hu, J.-M.; Kiefer, W. J. Phys. Chem. A 2005, 109, 2878
25. Dreuw, A.; Head-Gordon, M. J. Am. Chem. Soc. 2004, 126, 4007
26. Dreuw, A.; Weisman, J. L.; Head-Gordon, M. J. Chem. Phys. 2003, 119, 2943
27. Santhanamoorthi, N.; Senthilkumar, K.; Kolandaivel, P. Mol. Phys. 2009, 107, 1629
28. Wang, J.; Gu, J.; Leszczynski, J. Chem. Phys. Lett. 2008, 456, 206
29. Xue, Y.; Mou, J.; Liu, Y.; Gong, X.; Yang, Y.; An, L. Cent. Eur. J. Chem. 2010, 8, 928
30. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
31. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785
32. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200
33. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. Lett. 1994, 98, 11623
34. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
35. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396
36. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158
37. Ernzerhof, M.; Scuseria, G. E. J. Chem. Phys. 1999, 110, 5029
38. Moller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618
39. Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117
40. Frisch, M. J.; Trucos, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Hevd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
41. Xue, Y.; Gong, X. J. Mol. Struct. (THEOCHEM) 2009, 901, 226
42. Andersson, M. P.; Uvdal, P. J. Phys. Chem. A 2005, 109, 2937
43. Sharma, Y. R. Elementary Organic Spectroscopy Principles and Chemical Applications, 3rd ed.; S. Chand and Company, Ltd.: New Delhi, India, 1999.
44. Pavia, D. L.; Lampman, G. M.; Kriz, G. S. Introduction to Spectroscopy, 3rd ed.; Harcourt College Publishers: India, 2001.
45. Silverstein, R. M.; Webster, F. X. Spectrometric Indentification of Organic Compounds, 6th ed.; John Wiley and Sons, Inc.: New York, 2002.