DOI: 10.1063/1.430265. Calculation of vibronic structure of the π→π* transition of t r a n s- and c i s-stilbene

Calculation of vibronic structure of the π→π* transition of t r a n s- and c i s-stilbene

10.1063/1.430265

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The calculations of the vibronic structure of the first singlet π→π* transition of cis− and trans−stilbene are presented as a step in the detailed study of photoisomerization reactions. In order to obtain the vibronic transition intensities we calculate the equilibrium geometries and vibrational modes of the ground and excited electronic surfaces. The calculated vibronic transition intensities of trans−stilbene are in good agreement with the observed ones. The calculated torsional contributions enable us to assign some of the lines in the spectrum of trans−stilbene and suggest the possibility of deviations from planarity in the ground state equilibrium conformation. The observed diffuse structure of the π→π* transition of cis−stilbene is reproduced and the contributions to photoisomerization of torsional and out−of−plane modes are considered.

Bibliography

Warshel, A. (1975). Calculation of vibronic structure of the ÏâÏ* transition of t r a n s- and c i s-stilbene. The Journal of Chemical Physics, 62(1), 214â221.

Authors 1

A. Warshel (first)

References 21 Referenced 174

10.1021/j100818a038 / J. Phys. Chem. (1962)
10.1021/ja01070a002 / J. Am. Chem. Soc. (1964)
10.1111/j.1751-1097.1965.tb05743.x / Photochem. Photobiol. (1965)
{'key': '2024020912334638200_r4', 'first-page': '4814', 'volume': '89', 'year': '1968', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. (1968)
10.1002/9780470133354.ch4 / Adv. Photochem. (1968)
10.1063/1.1732885 / J. Chem. Phys. (1962)
{'key': '2024020912334638200_r7'}
10.1021/ja00951a014 / J. Am. Chem. Soc. (1965)
{'key': '2024020912334638200_r9', 'first-page': '453', 'volume': '298', 'year': '1967', 'journal-title': 'Proc. R. Soc. (Lond.) A'} / Proc. R. Soc. (Lond.) A (1967)
10.1063/1.1673329 / J. Chem. Phys. (1970)
10.1016/S0040-4020(01)93551-3 / Tetrahedron (1972)
10.1021/ja00771a014 / J. Am. Chem. Soc. (1972)
10.1063/1.1670007 / J. Chem. Phys. (1968)
10.1063/1.1674031 / J. Chem. Phys. (1970)
{'key': '2024020912334638200_r14', 'first-page': '568', 'volume': '162', 'year': '1937', 'journal-title': 'Proc. R. Soc. A'} / Proc. R. Soc. A (1937)
{'key': '2024020912334638200_r15', 'first-page': '244', 'volume': '47', 'year': '1969', 'journal-title': 'Can. J. Chem.'} / Can. J. Chem. (1969)
10.1016/0009-2614(72)80311-7 / Chem. Phys. Lett. (1972)
{'key': '2024020912334638200_r16a'}
10.1063/1.1725748 / J. Chem. Phys. (1964)
10.1071/CH9620573 / Aust. J. Chem. (1962)
10.1021/ja00746a004 / J. Am. Chem. Soc. (1971)

Dates

Type	When
Created	22 years, 5 months ago (Feb. 27, 2003, 4:56 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 8:23 a.m.)
Indexed	4 days, 20 hours ago (Aug. 21, 2025, 1:21 p.m.)
Issued	50 years, 7 months ago (Jan. 1, 1975)
Published	50 years, 7 months ago (Jan. 1, 1975)
Published Print	50 years, 7 months ago (Jan. 1, 1975)

Funders 0

None

BibTeX

@article{Warshel_1975, title={Calculation of vibronic structure of the π→π* transition of t r a n s- and c i s-stilbene}, volume={62}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.430265}, DOI={10.1063/1.430265}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Warshel, A.}, year={1975}, month=jan, pages={214–221} }

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