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题名: Effect of Substituted Groups on the Electronic Circular Dichroism of Aldo Is: A Combined Experimental and Time-Dependent DFT Study
作者: Li, Guanna1, 2;  Jia, Guoqing1, 2;  Gao, Qiang1, 2;  Feng, Zhaochi1;  Li, Can1
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2011-02-03
DOI: 10.1021/jp1046722
卷: 115, 期:4, 页:972-981
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: A series of aldol products synthesized from the reactions of acetone and cyclohexanone with 2,3,4-substituted benzaldehydes have been studied by electronic circular dichroism (ECD) and time-dependent density functional theory (TDDFT). The influence of various functionals and basis sets on the simulated ECD properties has been tested, and the dependence of the spectra on the flexibility of the molecules has also been demonstrated. The relationship between substituents and chromophores has been discussed in detail. For aldol products of 3,4-substituted nitrobenzaldehydes, Cotton effects observed in the region of 230-400 nm lead to critical ECD pattern, with electron transfer between the nitrobenzene group and the beta-hydroxy ketone moiety. The cyclohexanone group exhibits interaction with the nitrobenzene group, which results in a transition mechanism essentially different from that of acetone. The ECD pattern is also modified by the additional chirality localized at the cyclohexanone group. The most prominent effects observed in the nitro-group-substituted aldols are the electrophilic effect and conjugative effect between the nitro group and the benzene ring. These are not observed strikingly for the other substituents studied in this work.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  CORRELATED MOLECULAR CALCULATIONS ;  CHIROPTICAL SPECTROSCOPIC METHODS ;  CIS-DIHYDRODIOL METABOLITES ;  AB-INITIO CALCULATION ;  GAUSSIAN-BASIS SETS ;  ABSOLUTE-CONFIGURATION ;  BENZENE CHROMOPHORE ;  OPTICAL-ROTATION ;  CD SPECTRA
语种: 英语
WOS记录号: WOS:000286639400014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142434
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 Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China

Recommended Citation:
Li, Guanna,Jia, Guoqing,Gao, Qiang,et al. Effect of Substituted Groups on the Electronic Circular Dichroism of Aldo Is: A Combined Experimental and Time-Dependent DFT Study[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2011,115(4):972-981.
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