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• W2022178763 startingPage "13239" @default.
• W2022178763 abstract "Quasi-classical CASSCF trajectory calculations have been carried out on s-cis-1,3-butadiene and substituted 2,3-dideuterio-1,3-butadiene (DDB) to assess the inertial effect on the ultrafast nonadiabatic deactivation of their first singlet excited states. Calculations indicate that even this modest increase in the mass of the 2,3-substituents noticeably affects the photodynamics of cis → trans isomerization, by reducing the efficiency of the vibrational energy leakage between the initial relaxation and subsequent nonadiabatic decay modes. In qualitative agreement with experimental findings on related 1,3-dienes, the slowing down of the intramolecular vibrational energy redistribution (IVR) upon substitution results in extended excited-state lifetimes and reorients the photoregioselectivity toward cis rotamers and cyclic products." @default.
• W2022178763 created "2016-06-24" @default.
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• W2022178763 date "2008-10-25" @default.
• W2022178763 modified "2023-09-26" @default.
• W2022178763 title "Inertial Effects on the Intramolecular Vibrational Energy Redistribution and Nonadiabatic Photoisomerization of a 2,3-Substituted 1,3-Butadiene: A Quasi-Classical CASSCF Dynamics Study" @default.
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• W2022178763 doi "https://doi.org/10.1021/jp803751b" @default.
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