The short-chain acroleiniminium and pentadieniminium cations: Towards a model for retinal photoisomerization. A CASSCF/PT2 study

Journal of Molecular Structure: THEOCHEM

Volumn 463, Issue 1-2, 1999, Pages 59-64

  Garavelli, M ^a   Bernardi, F ^a   Robb, M A ^a   Olivucci, M ^a  

^a UNIVERSITY OF SIENA   (Italy)

Author keywords

Acroleiniminium; CASSCF PT2; Pentadieniminium; Photoisomerization; Retinal

Indexed keywords

CATION; PROTON; RETINAL; SCHIFF BASE;

ARTICLE; CALCULATION; CHEMICAL BOND; CONFORMATION; CONTROLLED STUDY; ENERGY; GEOMETRY; ISOMERISM; PHOTOCHEMISTRY; SPECTROSCOPY; THEORY;

EID: 0033597070     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00393-5     Document Type: Article

References (17)

1. T. Yoshizawa O. Kuwata W.M. Horspool P.-S. Song CRC Handbook of Organic Photochemistry and Photobiology 1995 CRC Press 1493
2. K.J. Rothschild S. Sonar W.M. Horspool P.-S. Song CRC Handbook of Organic Photochemistry and Photobiology 1995 CRC Press 1521
3. Q. Wang R.W. Schoenlein L.A. Peteanu R.A. Mathies C.V. Shank Science 266 1994 422 424
4. P. Du E.R. Davidson J. Phys. Chem. 94 1990 7013 7020
5. P. Du C. Racine E.R. Davidson J. Phys. Chem. 94 1990 3944 3951
6. C.H. Martin J. Phys. Chem. 100 1996 14310 14315
7. C.H. Martin Chem. Phys. Lett. 257 1996 229 237
8. V. Bonacic-Koutecky J. Köhler J. Michl Chem. Phys. Letters 104 1984 440 443
9. V. Bonacic-Koutecky K. Schöffel J. Michl Theor. Chim. Acta 72 1987 459 474
10. J. Michl V. Bonacic-Koutecky Electronic Aspects of Organic Photochemistry 1990 Wiley New York
11. J.A. Dobado M. Nonella J. Phys. Chem. 100 1996 18282 18288
12. B.O. Roos Adv. Chem. Phys. 69 1987 399 446
13. The MC-SCF programme we used is implemented in Gaussian 94, Revision B.2, M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian, Inc., Pittsburgh PA, (1995).
14. K. Andersson P.-A. Malmqvist B.O. Ross J. Chem. Phys. 96 1992 1218
15. MOLCAS, Version 3, K. Andersson, M.R.A. Blomberg, M. Fülscher, V.Kellö, R. Lindh, P.-A. Malmqvist, J. Noga, J. Olsen, B.O. Roos, A.J. Sadlej, P.E.M. Siegbahn, M. Urban, P.O. Widmark, University of Lund, Sweden (1994).
16. M. Garavelli P. Celani F. Bernardi M.A. Robb M. Olivucci J. Am. Chem. Soc. 119 1997 6891
17. M. Garavelli P. Celani M. Fato M.J. Bearpark B.R. Smith M. Olivucci M.A. Robb J. Phys. Chem. A 101 1997 2023