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dc.contributor.authorYang, Qianliuen_US
dc.contributor.authorHe, Rongxingen_US
dc.contributor.authorShen, Weien_US
dc.contributor.authorLi, Huabingen_US
dc.contributor.authorLi, Mingen_US
dc.contributor.authorZhu, Chaoyuanen_US
dc.contributor.authorLin, Sheng Hsienen_US
dc.date.accessioned2019-04-02T05:57:59Z-
dc.date.available2019-04-02T05:57:59Z-
dc.date.issued2011-12-08en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://dx.doi.org/10.1021/jp207051gen_US
dc.identifier.urihttp://hdl.handle.net/11536/150418-
dc.description.abstractAlthough difluorobenzenes (DFBs) are well-known organic molecules to understand the electronic structure and spectroscopy of benzene and its derivatives, few theoretical investigations have been performed to simulate their fine spectra and assign their vibrational bands. In this work, the fluorescence excitation (FEX) spectra of the first excited singlet states for three DFBs molecules (para-, meta- and ortho-difluorobenzene) were simulated by the Franck-Condon calculations with the displaced harmonic oscillator approximation plus the distorted correction. The calculated results indicated that the spectral profiles of three DFBs are primarily described by the Franck-Condon progression of their totally symmetric vibrational modes. Specifically, it is found that modes v(3) and v(8) of para-DFB, v(8) and v(9) of meta-DFB, and ortho-DFB play the most important roles in the fluorescence spectra. By taking into account the contributions of the distorted effect, we could assign most of the dominant overtones from the nontotally symmetric vibrational modes, and the results agree well with the experimental assignments. Some inferred and unassigned vibrational transitions in experiment were confirmed according to the present calculated results. In addition, in the simulated fluorescence spectra, we tentatively assigned several combination bands with relative moderate intensity and weak vibrational lines which appeared in the experimental observations but the corresponding assignments were not given. The present work reproduced satisfactorily the experimental FEX spectra of p-, m-, and o-DFBs derivatives and provided a useful method to simulate the FEX spectra of dihalogenated benzene molecules.en_US
dc.language.isoen_USen_US
dc.titleExcited State ab Initio and Franck-Condon Simulation of S-1 -> S-0 Fluorescence Excitation Spectra of p-, m-, and o-Difluorobenzenesen_US
dc.typeArticleen_US
dc.identifier.doi10.1021/jp207051gen_US
dc.identifier.journalJOURNAL OF PHYSICAL CHEMISTRY Aen_US
dc.citation.volume115en_US
dc.citation.spage14022en_US
dc.citation.epage14033en_US
dc.contributor.department應用化學系zh_TW
dc.contributor.department應用化學系分子科學碩博班zh_TW
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.contributor.departmentInstitute of Molecular scienceen_US
dc.identifier.wosnumberWOS:000297445800005en_US
dc.citation.woscount3en_US
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