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dc.contributor.authorZheng, Xiaoleien_US
dc.contributor.authorZhai, Gaohongen_US
dc.contributor.authorGao, Wanqingen_US
dc.contributor.authorLei, Yiboen_US
dc.contributor.authorYu, Leen_US
dc.contributor.authorZhu, Chaoyuanen_US
dc.date.accessioned2017-04-21T06:56:30Z-
dc.date.available2017-04-21T06:56:30Z-
dc.date.issued2016-04-07en_US
dc.identifier.issn1463-9076en_US
dc.identifier.urihttp://dx.doi.org/10.1039/c6cp00514den_US
dc.identifier.urihttp://hdl.handle.net/11536/133421-
dc.description.abstractWe have employed the SA2-CAS(4,4)/6-31G ab initio method together with an on-the-fly global-switching trajectory surface hopping algorithm to simulate photoisomerization reaction dynamics from reactant trans, trans-1,4-diphenyl-1,3-butadiene (DPB) to products cis,trans-DPB and cis,cis-DPB. This topic has been extensively studied experimentally and the present theoretical study is the first to simulate DPB photoisomerization reaction dynamics as far as we know. With total 600 sampling trajectories, 300 actively contribute to isomerization reaction via two conical intersections between the electronic ground and the first excited states. Simulated quantum yields of photoisomerization to cis, trans-DPB and cis, cis-DPB are 0.09 and 0.045, which are in good agreement with the experimental values of 0.07-0.25 and 0.02, respectively. The lifetime of the first excited state is estimated as 702 fs. The present simulation has shown two reactive photoisomerization mechanisms, namely one bond twist (OBT) and bicycle pedal (BP), and two non-reactive photoisomerization mechanisms, namely single bond torsion (SBT) and reverse torsion (RT) with respect to the central backbone CC bonds. We believe that the present theoretical work can benefit the experiments on photoisomerization of DPB derivates.en_US
dc.language.isoen_USen_US
dc.titlePhotoisomerization mechanisms from trans, trans-1,4-diphenyl-1,3-butadiene: CASSCF on-the-fly trajectory surface hopping dynamic simulationsen_US
dc.identifier.doi10.1039/c6cp00514den_US
dc.identifier.journalPHYSICAL CHEMISTRY CHEMICAL PHYSICSen_US
dc.citation.volume18en_US
dc.citation.issue13en_US
dc.citation.spage8971en_US
dc.citation.epage8979en_US
dc.contributor.department應用化學系分子科學碩博班zh_TW
dc.contributor.departmentInstitute of Molecular scienceen_US
dc.identifier.wosnumberWOS:000373000100022en_US
Appears in Collections:Articles