Ab initio modeling of optical spectra in pH-sensitive diarylethenes

International Journal of Quantum Chemistry

Volumn 112, Issue 4, 2012, Pages 1122-1133

  Maurel, François ^a   Perrier, Aurélie ^a   Jacquemin, Denis ^b  

^a UNIVERSITÉ PARIS DIDEROT   (France)

^b UNIVERSITÉ DE NANTES   (France)

Author keywords

acidochromism; diarylethenes; excited states; molecular orbitals; photochromes; time dependent density functional theory

Indexed keywords

AB INITIO MODELING; ACIDOCHROMISM; DIARYLETHENES; OPTICAL SPECTRA; PH SENSITIVE; PHOTOCHROMES; SPECTRAL FEATURE; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

MOLECULAR ORBITALS; OLEFINS; PHOTOCHROMISM;

DENSITY FUNCTIONAL THEORY;

EID: 84855864415     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23100     Document Type: Article

References (42)

1. Dürr, H.,;, Bouas-Laurent, H., Photochromism: Molecules and Systems; Elsevier: New York, 2003.
2. Irie, M., Chem Rev 2000, 100, 1685.
3. Tian, H.,;, Yang, S., Chem Soc Rev 2004, 33, 85.
4. Morimoto, M.,;, Irie, M., J Am Chem Soc 2010, 132, 14172.
5. Al-Atar, U.,;, Fernandes, R.,;, Johnse, B.,;, Baillie, D.,;, Branda, N. R., J Am Chem Soc 2009, 131, 15966.
6. Singer, M.,;, Jäschke, A., J Am Chem Soc 2010, 132, 8372.
7. Jacquemin, D.,;, Perpète, E. A., Chem Phys Lett 2006, 429, 147.
8. Staykov, A.,;, Nozaki, D.,;, Yoshizawa, K., J Phys Chem C 2007, 111, 3517.
9. Callierotti, G.,;, Bianco, A.,;, Castiglioni, C.,;, Bertarelli, C.,;, Zerbi, G., J Phys Chem A 2008, 112, 7473.
10. Maurel, F.,;, Perrier, A.,;, Perpète, E. A.,;, Jacquemin, D., J Photochem Photobiol A: Chem 2008, 199, 211.
11. Patel, P. D.,;, Masunov, A. E., J Phys Chem A 2009, 113, 8409.
12. Aubert, V.,;, Ishow, E.,;, Ibersiene, F.,;, Boucekkine, A.,;, Williams, J. A. G.,;, Toupet, L.,;, Metivier, R.,;, Nakatani, K.,;, Guerchais, V.,;, Le Bozec, H., New J Chem 2009, 33, 1320.
13. Patel, P. D.,;, Mikhailov, I. A.,;, Belfield, K. D.,;, Masunov, A. E., Int J Quantum Chem 2009, 109, 3711.
14. Staykov, A.,;, Yoshizawa, K., J Phys Chem C 2009, 113, 3826.
15. Tsuji, Y.,;, Staykov, A.,;, Yoshizawa, K., J Phys Chem C 2009, 113, 21477.
16. Adami, N.,;, Fazzi, D.,;, Bianco, A.,;, Bertarelli, C.,;, Castiglioni, C., J Photochem Photobiol A: Chem 2010, 214, 61.
17. Jacquemin, D.,;, Perpète, E. A.,;, Maurel, F.,;, Perrier, A., J Phys Chem C 2010, 114, 9489.
18. Staykov, A.,;, Areephong, J.,;, Browne, W. R.,;, Feringa, B. L.,;, Yoshizawa, K.,; ACS Nano 2011, 5, 1165.
19. Runge, E.,;, Gross, E. K. U., Phys Rev Lett 1984, 52, 997.
20. Casida, M. E., Time-Dependent Density-Functional Response Theory for Molecules, volume 1 of Recent Advances in Density Functional Methods, World Scientific, Singapore, 1995, pp 155-192.
21. Shilova, E. A.,;, Heynderickx, A.,;, Siri, O., J Org Chem 2010, 75, 1855.
22. Liu, H. H.,;, Chen, Y., J Mater Chem 2009, 19, 706.
23. Liu, X. D.,;, Chen, Z. H.,;, Fan, G. F.,;, Zhang, F. S., Chin J Chem 2006, 24, 1462.
24. Xiao, S.,;, Yi, T.,;, Zhou, Y.,;, Zhao, Q.,;, Li, F.,;, Huang, C., Tetrahedron 2006, 62, 10072.
25. Yumoto, K.,;, Irie, M.,;, Matsuda, K., Org Lett 2008, 10, 2051.
26. Sanguinet, L.,;, Pozzo, J. L.,;, Rodriguez, V.,;, Adamietz, F.,;, Castet, F.,;, Ducasse, L.,;, Champagne, B., J Phys Chem B 2005, 109, 11139.
27. Bussemer, B.,;, Dreiling, I.,;, Grummt, U. W.,;, Mohr, G. J., J Photochem Photobiol A: Chem 2009, 204, 90.
28. Frisch, M. J.,;, Trucks, 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.,;, Heyd, 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.,; Gussian 09, Revision A.02; Gaussian Inc.: Wallingford, CT, 2009.
29. Jacquemin, D.,;, Perpète, E. A.,;, Ciofini, I.,;, Adamo, C., Acc Chem Res 2009, 42, 326.
30. Adamo, C.,;, Barone, V., J Chem Phys 1999, 110, 6158.
31. Tomasi, J.,;, Mennucci, B.,;, Cammi, R., Chem Rev 2005, 105, 2999.
32. Yanai, T.,;, Tew, D. P.,;, Handy, N. C., Chem Phys Lett 2004, 393, 51.
33. Cossi, M.,;, Barone, V., J Chem Phys 2001, 115, 4708.
34. Perrier, A.,;, Maurel, F.,;, Aubard, J., J Photochem Photobiol A: Chem 2007, 189, 167.
35. Peach, M. J. G.,;, Benfield, P.,;, Helgaker, T.,;, Tozer, D. J., J Chem Phys 2008, 128, 044118.
36. Goerigk, L.,;, Moellmann, J.,;, Grimme, S., Phys Chem Chem Phys 2009, 11, 4611.
37. Jacquemin, D.,;, Wathelet, V.,;, Perpète, E. A.,;, Adamo, C., J Chem Theory Comput 2009, 5, 2420.
38. Jacquemin, D.,;, Perpète, E. A.,;, Ciofini, I.,;, Adamo, C.,;, Valero, R.,;, Zhao, Y.,;, Truhlar, D. G., J Chem Theory Comput 2010, 6, 2071.
39. Goerigk, L.,;, Grimme, S., J Chem Phys 2010, 132, 184103.
40. Jacquemin, D.,;, Lewalle, A.,;, Perpète, E. A., Chem Phys Lett 2008, 457, 91.
41. Laurent, A. D.,;, André, J. M.,;, Perpète, E. A.,;, Jacquemin, D., J Photochem Photobiol A: Chem 2007, 192, 211.
42. Peters, A.,;, Branda, N. R., Adv Mater Opt Electron 2000, 10, 245.