Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153

Angewandte Chemie - International Edition

Volumn 46, Issue 3, 2007, Pages 405-408

  Improta, Roberto ^a,b   Barone, Vincenzo ^a   Santoro, Fabrizio ^c  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b CNR   (Italy)

^c AREA DELLA RICERCA   (Italy)

Author keywords

Ab initio calculations; Computer chemistry; Density functional calculations; Franck Condon factors; UV Vis spectroscopy

Indexed keywords

COMPUTER CHEMISTRY; DENSITY FUNCTIONAL CALCULATIONS; FRANCK CONDON FACTORS; SPECTRAL SHIFT;

ABSORPTION SPECTROSCOPY; LIGHT MODULATION; SOLUTIONS; SOLVENTS; SPECTRUM ANALYSIS;

MOLECULAR VIBRATIONS;

COUMARIN; COUMARIN C153; COUMARIN DERIVATIVE; CYCLOHEXANE; CYCLOHEXANE DERIVATIVE; DIMETHYL SULFOXIDE; FUSED HETEROCYCLIC RINGS; UNCLASSIFIED DRUG;

ARTICLE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; SOLUTION AND SOLUBILITY; SPECTROSCOPY;

COMPUTATIONAL BIOLOGY; COUMARINS; CYCLOHEXANES; DIMETHYL SULFOXIDE; HETEROCYCLIC COMPOUNDS WITH 4 OR MORE RINGS; MOLECULAR STRUCTURE; SOLUTIONS; SPECTRUM ANALYSIS;

EID: 33846403719     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200602907     Document Type: Article

References (40)

1. G. R. Fleming, Chemical Applications of Ultrafast Spectroscopy, Oxford University, New York, 1986.
2. a) Structure and Dynamics of Electronic Excited States (Eds.: J. Laane, H. Takahashi, A. D. Bandrauk), Springer, Heidelberg, 1998;
3. b) C. H. Wang, Spectroscopy of condensed media, Academic Press, New York, 1985.
4. a) A. Dreuw, M. Head-Gordon, Chem. Rev. 2005, 105, 4009;
5. b) K. Andersson, B. O. Roos in Modern Electronic Structure Theory, Vol. 1 (Ed.: D. R. Yarkony), World Scientific, New York, 1995, p. 55;
6. c) M. Dierksen, S. Grimme, J. Chem. Phys. 2004, 120, 3544.
7. a) R. Berger, C. Fischer, M. Kiessinger, J. Phys. Chem. A 1998, 102, 7157;
8. b) S. Grimme, Rev. Comput. Chem. 2004, 20, 153;
9. c) V. Rodriguez-Garcia, K. Yagi, K. Hirao, S. Iwata, S. Hirata, J. Chem. Phys. 2006, 125, 014109.
10. a) M. Dierksen, S. Grimme, J. Chem. Phys. 2005, 122, 244101;
11. b) M. Dierksen, S. Grimme, J. Phys. Chem. A 2004, 108, 10225.
12. K. Burke, J. Werschnik, E. K. U. Gross, J. Chem. Phys. 2005, 123, 62206.
13. a) C. V. Caillie, R. D. Amos, Chem. Phys. Lett. 1999, 308, 249;
14. b) C. V. Caillie, R. D. Amos, Chem. Phys. Lett. 2000, 317, 159.
15. F. Furche, R. Ahlrichs, J. Chem. Phys. 2002, 117, 7433.
16. G. Scalmani, M. J. Frisch, B. Mennucci, J. Tomasi, R. Cammi, V. Barone, J. Chem. Phys. 2006, 124, 094107.
17. R. J. Cave, E. W. Castner, Jr., J. Phys. Chem. A 2002 106, 12117.
18. M. Maroncelli, G. R. Fleming, J. Chem. Phys. 1987, 86, 6221.
19. M. L. Horng, J. A. Gardecki, A. Papazyan, M. Maroncelli, J. Phys. Chem. 1995, 99, 17311.
20. R. M. Stratt, M. Maroncelli, J. Phys. Chem. 1996, 100, 12981.
21. D. V. Matyushov, M. D. Newton, J. Phys. Chem. A 2001, 105, 8516.
22. A. Mühlpfordt, R. Schanz, N. P. Ernsting, V. Farzdtinov, S. Grimme, Phys. Chem. Chem. Phys. 1999, 1, 3209.
23. a) L. J. Zhao, J. L. P. Lustres, V. Farztdinov, N. P. Ernsting, Phys. Chem. Chem. Phys. 2005, 7, 1716;
24. b) J. L. N. Lustres, S. A. Kovalenko, M. Mosquera, T. Senyushkina, W. Flasche, N. P. Ernsting, Angew. Chem. 2005, 117, 5779;
25. Angew. Chem. Int. Ed. 2005, 44, 5635.
26. F. Ingrosso, B. M. Ladanyi, B. Mennucci, M. D. Elola, J. Tomasi, J. Phys. Chem. B 2005, 109, 3553.
27. A. Lami, C. Petrongolo, F. Santoro in Conical Intersections, Electronic Structure, Dynamics & Spectroscopy (Eds.: W. Domcke, D. R. Yarkony, H. Koppel), World Scientific Publishing, Singapore, 2004.
28. R. Cammi, B. Mennucci, J. Tomasi, J. Phys. Chem. A 2000, 104, 5631.
29. M. Cossi, V. Barone, M. A. Robb, J. Chem. Phys. 1999, 177, 5295.
30. M. Cossi, V. Barone, J. Chem. Phys. 2000, 112, 2427.
31. J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev. 2005, 105, 2999.
32. M. Cossi, V. Barone, J. Chem. Phys. 2001, 115, 4708.
33. R. Improta, V. Barone, G. Scalmani, M. Frisch, J. Chem. Phys. 2006, 125, 54103.
34. M. Cossi, V. Barone, J. Chem. Phys. 1998, 109, 6246.
35. T. E. Sharp, H. M. Rosenstock, J. Chem. Phys. 1964, 41, 3453.
36. A. Peluso, F. Santoro, G. Del Re, Int. J. Quantum Chem. 1997, 63, 233.
37. Gaussian03 (Revision C.02), 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. Kiene, 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, Inc., Pittsburgh, PA, 2003.
38. C. Adamo, V. Barone, J. Chem. Phys. 1999, 110, 6158.
39. C. Adamo, G. E. Scuseria, V. Barone, J. Chem. Phys. 1999, 111, 2889.
40. B. A. Pryor, P. M. Palmer, Y. Chen, M. R. Topp, Chem. Phys. Lett. 1999, 299, 536.