The triplet state in stilbene cis-trans photoisomerization
نویسندگان
چکیده
منابع مشابه
Another important coordinate in the photoisomerization of cis-stilbene
Detailed simulations are reported for the coupled dynamics of electrons and nuclei in the isomerization reaction of cis-stilbene stimulated by laser excitation. The results demonstrate that, in addition to the traditional vinyl and vinyl– phenyl torsions, the HCCH torsional coordinate of the vinyl group also makes a significant contribution to the HOMO and LUMO couplings that yield nonradiative...
متن کاملDetailed dynamics of a complex photochemical reaction: Cis–trans photoisomerization of stilbene
Detailed simulations are reported for the dynamics of electrons and nuclei during the cis to trans photoisomerization of stilbene. Our method, which employs a semiclassical description of both the nuclear motion and the radiation field, is described in the text. After excitation of electrons from the highest occupied molecular orbital ~HOMO! to the lowest unoccupied molecular orbital ~LUMO! by ...
متن کاملPhotoisomerization of matrix isolated F2CS into cis and trans FCSF.
Both cis and trans isomers of FCSF were generated by irradiation of Ar matrix isolated F(2)CS at 16 K with an ArF excimer laser (lambda = 193 nm).
متن کاملConformational Information from Vibrational Spectra of Styrene, trans-Stilbene, and cis-Stilbene
Two electron correlation theories, second-order Møller-Plesset perturbation (MP2), and density functional (DFT) methods have been adopted to obtain fully optimized structures of styrene, trans-stilbene, and cisstilbene. Full geometry optimizations with MP2 shows that the nonplanar conformations of styrene and trans-stilbene are preferred by 0.24 (styrene) and 0.80 kcal/mol (trans-stilbene), res...
متن کاملHow does the trans-cis photoisomerization of azobenzene take place in organic solvents?
The trans-cis photoisomerization of azobenzene-containing materials is key to a number of photomechanical applications, but the actual conversion mechanism in condensed phases is still largely unknown. Herein, we study the n, pi* isomerization in a vacuum and in various solvents via a modified molecular dynamics simulation adopting an ab initio torsion-inversion force field in the ground and ex...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Pure and Applied Chemistry
سال: 1975
ISSN: 1365-3075,0033-4545
DOI: 10.1351/pac197541040559