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学科主题物理化学
Theoretical Study on Photoisomerization Effect with a Reversible Nonlinear Optical Switch for Dithiazolylarylene
Song, Ping1; Gao, Ai-Hua1; Zhou, Pan-Wang1; Chu, Tian-Shu1,2; Chu TS(楚天舒)
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2012-06-07
DOI10.1021/jp302535m
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
关键词[WOS]CIRCULAR-DICHROISM ; MOLECULAR SWITCHES ; COMPLEXES ; PHOTOCHROMISM ; MEMORIES ; REDOX ; DFT ; PHOTOCHEMISTRY ; DIARYLETHENES ; CHEMISTRY
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.
语种英语
WOS记录号WOS:000304888300013
引用统计
被引频次:22[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/118116
专题中国科学院大连化学物理研究所
通讯作者Chu TS(楚天舒)
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
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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.
APA Song, Ping,Gao, Ai-Hua,Zhou, Pan-Wang,Chu, Tian-Shu,&楚天舒.(2012).Theoretical Study on Photoisomerization Effect with a Reversible Nonlinear Optical Switch for Dithiazolylarylene.JOURNAL OF PHYSICAL CHEMISTRY A,116(22),5392-5397.
MLA Song, Ping,et al."Theoretical Study on Photoisomerization Effect with a Reversible Nonlinear Optical Switch for Dithiazolylarylene".JOURNAL OF PHYSICAL CHEMISTRY A 116.22(2012):5392-5397.
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