完整後設資料紀錄
DC 欄位 | 值 | 語言 |
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dc.contributor.author | Guo, Meiyuan | en_US |
dc.contributor.author | He, Rongxing | en_US |
dc.contributor.author | Dai, Yulan | en_US |
dc.contributor.author | Shen, Wei | en_US |
dc.contributor.author | Li, Ming | en_US |
dc.contributor.author | Zhu, Chaoyuan | en_US |
dc.contributor.author | Lin, Sheng Hsien | en_US |
dc.date.accessioned | 2014-12-08T15:22:43Z | - |
dc.date.available | 2014-12-08T15:22:43Z | - |
dc.date.issued | 2012-04-14 | en_US |
dc.identifier.issn | 0021-9606 | en_US |
dc.identifier.uri | http://dx.doi.org/144313 | en_US |
dc.identifier.uri | http://hdl.handle.net/11536/16039 | - |
dc.description.abstract | High resolved absorption and fluorescence spectra of zinc complexes of phthalocyanine (ZnPc) and tetrabenzoporphyrin (ZnTBP) in the region of Q states were reported. Few theoretical investigations were performed to simulate the well-resolved spectra and assigned the vibrational bands of the large molecules, especially for high symmetrical characteristic molecules, on account of the difficulties to optimize the excited states and analyze a large number of final vibrational-normal modes. In the present work, the S-0 <-> S-1 absorption and fluorescence spectra (that is, the Q band) of ZnPc and ZnTBP were simulated using time-dependent density functional theory with the inclusions of Duschinsky and Herzberg-Teller contributions to the electronic transition dipole moments. The theoretical results provide a good description of the optical spectra and are proved to be in excellent agreement with experimental spectra in inert-gas matrices or in supersonic expansion. This study focused attentions on the optical spectral similarities and contrasts between ZnPc and ZnTBP, in particular the noticeable Duschinsky and Herzberg-Teller effects on the high-resolved absorption and fluorescence spectra were considered. Substitution of meso-tetraaza on the porphyrin macrocycle framework could affect the ground state geometry and alter the electron density distributions, the orbital energies that accessible in the Q band region of the spectrum. The results were used to help interpret both the nature of the electronic transitions in Q band region, and the spectral discrepancies between phthalocyanine and porphyrin systems. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3703310] | en_US |
dc.language.iso | en_US | en_US |
dc.title | Franck-Condon simulation of vibrationally resolved optical spectra for zinc complexes of phthalocyanine and tetrabenzoporphyrin including the Duschinsky and Herzberg-Teller effects | en_US |
dc.type | Article | en_US |
dc.identifier.doi | 144313 | en_US |
dc.identifier.journal | JOURNAL OF CHEMICAL PHYSICS | en_US |
dc.citation.volume | 136 | en_US |
dc.citation.issue | 14 | en_US |
dc.citation.epage | en_US | |
dc.contributor.department | 應用化學系分子科學碩博班 | zh_TW |
dc.contributor.department | Institute of Molecular science | en_US |
dc.identifier.wosnumber | WOS:000303146800032 | - |
dc.citation.woscount | 7 | - |
顯示於類別: | 期刊論文 |