Molecular modeling studies of the structural, electronic, and UV absorption properties of benzophenone derivatives

Journal of Physical Chemistry A

Volumn 116, Issue 45, 2012, Pages 10927-10933

  Corrêa, Bianca A M ^a   Gonçalves, Arlan S ^a,b   De Souza, Alessandra M T ^a   Freitas, Caroline A ^a   Cabral, Lúcio M ^a   Albuquerque, Magaly G ^a   Castro, Helena C ^a,c   Dos Santos, Elisabete P ^a   Rodrigues, Carlos R ^a  

^a FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^b Federal Institute of Education   (Brazil)

^c FLUMINENSE FEDERAL UNIVERSITY   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION MAXIMA; ABSORPTION PROPERTY; BASIS SETS; DENSITY FUNCTIONAL THEORIES (DFT); ELECTRONIC TRANSITION; MOLECULAR MODELING STUDIES; ORGANIC UV FILTERS; ORTHO-SUBSTITUTION; OSCILLATOR STRENGTHS; PARA POSITION; PARA SUBSTITUTION; SPECTRAL PROPERTIES; SPECTRAL REGION; SUNSCREEN PRODUCTS; TIME-DEPENDENT DFT; UV ABSORPTION;

DENSITY FUNCTIONAL THEORY;

SUN HOODS;

BENZOPHENONE; BENZOPHENONE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRONICS; QUANTUM THEORY; ULTRAVIOLET RADIATION;

BENZOPHENONES; ELECTRONICS; MODELS, MOLECULAR; QUANTUM THEORY; ULTRAVIOLET RAYS;

EID: 84869167874     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp306130y     Document Type: Article

References (39)

1. Stechschulte, S. A.; Kirsner, R. S.; Federman, D. G. Postgrad. Med. 2011, 123, 160-167
2. Velasco, M. V. R.; Balogh, T. S.; Pedriali, C. A.; Sarruf, F. D.; Pinto, C. A. S. O.; Kaneko, T., M.; Baby, A. R. Rev. Cienc. Farm. Basica Apl. 2011, 32, 27-34
3. Wang, S. Q.; Balagula, Y.; Osterwalder, U. Dermatol. Ther. 2010, 23, 31-47
4. Antony, R, Y. Prog. Biophys. Mol. Biol. 2006, 92, 80-85
5. Gilaberte, Y.; González, S. Actas Dermo-Sifiliogr. 2010, 101, 659-672
6. Dilling, W. L.T. J. Org. Chem. 1966, 31, 1045-1050
7. Baughman, B. M.; Stennett, E.; Lipner, R. E.; Rudawsky, A. C.; Schmidtke, S. J. J. Phys. Chem. A 2009, 113, 8011-8019
8. Tuchinda, C.; Lim, H. W.; Osterwalder, U.; Rougier, A. Dermatol. Clinics 2006, 24, 105-117
9. Jacquemin, D.; Perpete, E. A.; Ciofini, I.; Adamo, C. Acc. Chem. Res. 2009, 42, 326-334
10. Walters, C.; Keeney, A.; Wigal, C. T.; Johnston, C. R.; Cornelius, R. D. J. Chem. Educ. 1997, 74, 99-101
11. Amat, A.; Clementi, C.; De Angelis, F.; Sgamellotti, A.; Fantacci, S. J. Phys. Chem. A 2009, 113, 15118-15126
12. Promkatkaew, M.; Suramitr, S.; Karpkird, T. M.; Namuangruk, S.; Ehara, M.; Hannongbua, S. J. Chem. Phys. 2009, 131, 224306
13. Improta, R.; Santoro, F. J. Phys. Chem. A 2005, 109, 10058-10067
14. Barone, V.; Polimeno, A. Chem. Soc. Rev. 2007, 36, 1724-1731
15. Runge, E.; Gross, E. K. U. Phys. Rev. Lett. 1984, 52, 997-1000
16. Gross, E. K. U.; Kohn, W. Adv. Quantum Chem 1990, 21, 255-291
17. Bamgbelu, A.; Wang, J.; Leszczynski, J. J. Phys. Chem. A 2010, 114, 3551-3555
18. Allen, F. Acta Crystallogr., Sect. B 2002, 58, 380-388
19. Becke, A. D. Density functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 1993, 98, 5648-5652
20. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200-206
21. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
22. Kutzke, H.; Klapper, H.; Hammond, R. B.; Roberts, K. J. Acta Crystallogr., Sect. B 2000, 56, 486-496
23. Liebich, B. W.; Parthe, E Acta Crystallogr., Sect. B 1974, 30, 2522-2524
24. Saraswat, K.; Prasad, R. N.; Ratnani, R.; Drake, J. E.; Hursthouse, M. B.; Light, M. E. Inorg. Chim. Acta 2006, 359, 1291-1295
25. Kooijman, H.; ten Cate, M. G. J.; van Leeuwen, F. W. B.; Crego-Calama, M.; Reinhoudt, D. N.; Spek, A. L. Private Communication, 2005.
26. Liebich, B. Acta Crystallogr., Sect. B 1979, 35, 1186-1190
27. Ferguson, G.; Glidewell, C. Acta Crystallogr., Sect. B 1996, 52, 3057
28. Schlemper, E. Acta Crystallogr., Sect. B 1982, 38, 554-559
29. Van der Velden, G. P. M.; Noordik, J. H. J. Chem. Cryst 1980, 10, 83-92
30. Guo, S.; Su, G.; Pan, F.; He, Y. Acta Crystallogr., Sect. C 1992, 48, 576-578
31. Kus, P.; Jones, P. G. Pol. J. Chem. 2000, 74, 965-977
32. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218-8224
33. Lasinski, M. E.; Romero, N. A.; Yau, A. D.; Kedziora, G.; Blaudeau, J.-P.; Brown, S. T. IEEE Conference Proceedings, DoD HPCMP Users Group Conference, 2008; pp 437-441.
34. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J. J. Comput. Chem. 1993, 14, 1347-1363
35. Cox, P. J.; Kechagias, D.; Kelly, O. Acta Crystallogr., Sect. B 2008, 64, 206-216
36. Suzuki, T.; Kitamura, S.; Khota, R.; Sugihara, K.; Fujimoto, N.; Ohta, S. Toxicol. Appl. Pharmacol. 2005, 203, 9-17
37. Molina-Molina, J.-M.; Escande, A.; Pillon, A.; Gomez, E.; Pakdel, F.; Cavaillès, V.; Olea, N.; Aìt-Aìssa, S.; Balaguer, P. Toxicol. Appl. Pharmacol. 2008, 232, 384-395
38. Okereke, C. S.; Barat, S. A.; Abdel-Rahman, M. S. Toxicol. Lett. 1995, 80, 61-67
39. Jeon, H. K.; Sarma, S. N.; Kim, Y. J.; Ryu, J. C. Toxicology 2008, 248, 89-95