On the light-driven isomerization of a model asymmetric molecular rotor: Conformations and conical intersections of 2-cyclopentylidene-tetrahydrofuran

Journal of Physical Chemistry A

Volumn 114, Issue 34, 2010, Pages 9342-9348

  Assmann, Mariana ^a   Pérez Hernàndez, Guillermo ^a   Gonzàlez, Leticia ^a  

^a FRIEDRICH SCHILLER UNIVERSITY JENA   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; ACTIVATION BARRIERS; BIRADICAL STRUCTURES; C-C BONDS; CAS-SCF; CONICAL INTERSECTION; ELECTRONIC GROUND STATE; MINIMUM ENERGY; MOLECULAR ROTORS; RACEMIZATION PATHWAY; ROOM TEMPERATURE; ROTATIONAL BARRIERS; TETRA-HYDROFURAN; TRANSITION STATE; UV SPECTRUM;

ELECTRONIC STRUCTURE; ETHYLENE; GROUND STATE; ISOMERIZATION; QUANTUM CHEMISTRY; ULTRAVIOLET SPECTROSCOPY;

ISOMERS;

EID: 77956164136     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp104898t     Document Type: Article

References (29)

1. Feringa, B. L. Molecular Switches, 1 st ed.; Wiley-VCH: Weinheim, 2001.
2. Balzani, V.; Credi, A.; Venturi, M. Molecular Devices and Machines: A Journey into the Nanoworld, 1 st ed.; Wiley-VCH: Weinheim, 2003.
3. Credi, A.; Venturi, M. Cent. Eur. J. Chem. 2008, 6, 325
4. Feringa, B. L.; van Delden, R. A.; Koumura, N.; Geertsema, E. M. Chem. Rev. 2000, 100, 1789
5. Koumura, N.; Zijlstra, R. W. J.; van Delden, R. A.; Harada, N.; Feringa, B. L. Nature 1999, 401, 152
6. Feringa, B. L. J. Org. Chem. 2007, 72, 6635
7. Pollard, M. M.; Meetsma, A.; Feringa, B. L. Org. Biomol. Chem. 2008, 6, 507
8. Koumura, N.; Geertsema, E. M.; van Gelder, M. B.; Meetsma, A.; Feringa, B. L. J. Am. Chem. Soc. 2002, 124, 5037
9. van Delden, R. A.; ter Wiel, M. K. J.; Pollard, M. M.; Vicario, J.; Koumura, N.; Feringa, B. L. Nature 2005, 437, 1337
10. Pollard, M. M.; ter Wiel, M. K. J.; van Delden, R.; Vicario, J.; Koumura, N.; van den Brom, C.; Meetsma, A.; Feringa, B. Chem. - Eur. J. 2008, 14, 11610
11. Pollard, M. M.; Lubomska, M.; Rudolf, P.; Feringa, B. L. Angew. Chem., Int. Ed. 2007, 46, 1278
12. Yamaki, M.; Nakayama, S.; Hoki, K.; Kono, H.; Fujimura, Y. Phys. Chem. Chem. Phys. 2009, 11, 1662
13. Fujimura, Y.; Gonzàlez, L.; Kröner, D.; Manz, J.; Mehdaoui, I.; Schmidt, B. Chem. Phys. Lett. 2004, 386, 248
14. Hoki, K.; Sato, M.; Yamaki, M.; Sahnoun, R.; Gonzàlez, L.; Koseki, S.; Fujimura, Y. J. Phys. Chem. B 2004, 108, 4916
15. Alfalah, S.; Kinzel, D.; Gonzàlez-Vàzquez, J.; Gonzàlez, L. Chem. Phys. 2010, 369, 138
16. Pérez-Hernàndez, G.; Pelzer, A.; Gonzàlez, L.; Seideman, T. New J. Phys. 2010, 12 075007
17. Roos, B. O. Adv. Chem. Phys. 1987, 69, 399
18. Finley, J.; Malmqvist, P.-Å.; Roos, B. O.; Serrano-Andrés, L. Chem. Phys. Lett. 1998, 288, 299
19. Roos, B. O.; Andersson, K. Chem. Phys. Lett. 1995, 245, 215
20. Fukui, K. Acc. Chem. Res. 1981, 14, 363
21. Dykstra, C. E.; Frenking, G.; Kim, K. S.; Scuseria, G. Theory and Applications of Computational Chemistry: The First 40 Years, 1 st ed.; Elsevier: Amsterdam, 2005.
22. Andersson, K. et al. MOLCAS, Release 7.0; Department of Theoretical Chemistry, Lund University.
23. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; 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.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision D.01; Gaussian, Inc.: Wallingford, CT, 2004.
24. Merer, A. J.; Mulliken, R. S. Chem. Rev. 1969, 69, 639
25. Pérez-Hernàndez, G.; Gonzàlez, L.; Serrano-Andrés, L. Chem. Phys. Chem. 2008, 9, 2544
26. Schreiber, M.; Barbatti, M.; Zilberg, S.; Lischka, H.; Gonzàlez, L. J. Phys. Chem. A 2006, 111, 238
27. Gedanken, M. D.; Huang, J.; Rachon, J.; Walborsky, H. M. J. Am. Chem. Soc. 1988, 110, 4593
28. Levine, B. G.; Martínez, T. J. Annu. Rev. Phys. Chem. 2007, 58, 613
29. Ben-Nun, M.; Martínez, T. J. Chem. Phys. 2000, 259, 237