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学科主题: 物理化学
题名: Theoretical Study on Photoisomerization Effect with a Reversible Nonlinear Optical Switch for Dithiazolylarylene
作者: Song, Ping1;  Gao, Ai-Hua1;  Zhou, Pan-Wang1;  Chu, Tian-Shu1, 2
通讯作者: 楚天舒
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2012-06-07
DOI: 10.1021/jp302535m
卷: 116, 期:22, 页:5392-5397
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1,1
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: DFT and TDDFT methods have been performed to investigate the photoisomerization effect for dithiazolylarylene on solution. The weak S center dot center dot center dot N interaction and CH center dot center dot center dot N hydrogen bond restrain the rotation of the side-chain thiazolyl ring in open-isomer la, the higher stability of which prefers to show a high quantum yield of photoisomerization. The calculated UV-Vis spectrum at around 320 nm for open-isomer la is bathochromically shifted to 647 nm for closed-isomer 1b, in excellent agreement with the experimental photochromic phenomenon. The electron transition in ECD (electron circular dichroism) spectra for closed-isomer 1b with two chiral carbon atoms is dominated by ICT (intramolecular charge transition) and LE (local excitation) corresponding to one positive (440 nm) and one negative Cotton effect (650 nm), respectively, where the two chiral carbon atoms play a slight role in these transitions. The PES in the S-1 and S-0 states, respectively, indicates that the cyclization reaction from open-isomer la to closed-isomer 1b is allowed in the photoexcited state with high-conversion quantum efficiency, while it is forbidden in the thermodynamic process. In addition, the second-order nonlinear optical response for closed-isomer 1b is nearly six times larger than that for open-isomer la. It is also confirmed that the photoirradiation evokes the photoisomerization character to show dramatic difference in the second-order NLO response, which can be applied to designing photochromic materials and reversible NLO switches.
关键词[WOS]: CIRCULAR-DICHROISM ;  MOLECULAR SWITCHES ;  COMPLEXES ;  PHOTOCHROMISM ;  MEMORIES ;  REDOX ;  DFT ;  PHOTOCHEMISTRY ;  DIARYLETHENES ;  CHEMISTRY
语种: 英语
WOS记录号: WOS:000304888300013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118116
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Qingdao Univ, Inst Computat Sci & Engn, Lab New Fiber Mat & Modern Text, Growing Base State Key Lab, Qingdao 266071, Peoples R China

Recommended Citation:
Song, Ping,Gao, Ai-Hua,Zhou, Pan-Wang,et al. Theoretical Study on Photoisomerization Effect with a Reversible Nonlinear Optical Switch for Dithiazolylarylene[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2012,116(22):5392-5397.
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