ICCAS OpenIR
Thermal irreversibility study on the electrocyclic reaction of diaryl maleic anhydrides by density functional calculations
Liu, Y; Wang, Q; Yang, XZ
2003-05-20
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume373Issue:3-4Pages:338-343
AbstractPhotochromic materials are now anticipated as promising candidates for erasable memory media of the next generation because organic materials are easy to tailor. Density Functional calculations at the B3LYP/6-311+G(d,p)//HF/3-21G and partly at the B3LYP/6-311++G(3df,3pd)//B3LYP/6-31G(d) levels were carried out for thermal irreversibility study of the titled compounds, a kind of photochromic materials which undergo cyclization and cycloreversion reactions. Eighteen configurations were characterized for both the cis and the trans forms of three diarylethene-type compounds. Among them, six were transition states. The results from the relative energy barriers and from the normal coordinate analyses of the imaginary frequencies show that Woodward-Hoffman principle about disrotatory and conrotatory mechanisms is valid for the thermal irreversibility study on the compounds. The thermal irreversibility of changing phenyl to thiophenyl groups in stilbene, of introducing methyl groups on central carbons that were responsible for the electrocyclic reaction was discussed. The applicability of Irie's rule was investigated. (C) 2003 Elsevier Science B.V. All rights reserved.
DOI10.1016/S0009-2614(03)00628-6
Indexed BySCI
Language英语
WOS IDWOS:000183016300017
PublisherELSEVIER SCIENCE BV
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/79770
Collection中国科学院化学研究所
Corresponding AuthorLiu, Y
Affiliation1.Harbin Inst Technol, Inst Optoelect, NatlKey Lab Turnable Laser Technol, Harbin 150001, Peoples R China
2.Harbin Normal Univ, Dept Chem, Harbin 1500080, Heilongjiang Pr, Peoples R China
3.Chinese Acad Sci, Inst Chem, Polymer Phys Lab, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Liu, Y,Wang, Q,Yang, XZ. Thermal irreversibility study on the electrocyclic reaction of diaryl maleic anhydrides by density functional calculations[J]. CHEMICAL PHYSICS LETTERS,2003,373(3-4):338-343.
APA Liu, Y,Wang, Q,&Yang, XZ.(2003).Thermal irreversibility study on the electrocyclic reaction of diaryl maleic anhydrides by density functional calculations.CHEMICAL PHYSICS LETTERS,373(3-4),338-343.
MLA Liu, Y,et al."Thermal irreversibility study on the electrocyclic reaction of diaryl maleic anhydrides by density functional calculations".CHEMICAL PHYSICS LETTERS 373.3-4(2003):338-343.
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