中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Theoretical Studies on Electronic Structures and Spectroscopic Properties of 1,3-Diazaazulene Derivatives

文献类型:期刊论文

作者Li Man-Yu1,2; Zhu Yun-Ji1; Ai Xi-Cheng1; Sun Meng-Tao3; Zhang Jian-Ping1
刊名CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
出版日期2008-11-10
卷号29期号:11页码:2277-2280
关键词Intra-molecular Charge Transfer Transition Density (Td) Charge Difference Density (Cdd) Electron-hole Coherence 1 3-diazaazulene Derivative
ISSN号0251-0790
英文摘要The geometries of four different kinds of 1, 3-diazaazulene derivatives were fully optimized with Density Function Theory(DFT) at B3LYP/6-31G(d) level, on basis of which the energies of frontlier molecular orbitals and the energy gap were investigated and the electronic transition properties were calculated with time-dependent DFT(TD-DFT) at the same level. The excited-state properties and the intra-molecular charge transfer(ICT) character were investigated with the two-dimensional (2D) and three-dimensional (3D) real space space analysis methods. The electron-hole coherence is investigated with 2D contour plots of transition density matrix. The orientation and strengths of absorptive transition dipole moment are obtained by, 3D transition density (TD). The ICT orientations are obtained with 3D charge difference density(CDD).
语种英语
WOS记录号WOS:000261462700033
出版者HIGHER EDUCATION PRESS
源URL[http://ir.iccas.ac.cn/handle/121111/65033]  
专题中国科学院化学研究所
通讯作者Ai Xi-Cheng
作者单位1.Renmin Univ China, Coll Sci, Dept Chem, Beijing 100872, Peoples R China
2.Chinese Acad Sci, Inst Chem, BNLMS, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
3.Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100080, Peoples R China
推荐引用方式
GB/T 7714
Li Man-Yu,Zhu Yun-Ji,Ai Xi-Cheng,et al. Theoretical Studies on Electronic Structures and Spectroscopic Properties of 1,3-Diazaazulene Derivatives[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2008,29(11):2277-2280.
APA Li Man-Yu,Zhu Yun-Ji,Ai Xi-Cheng,Sun Meng-Tao,&Zhang Jian-Ping.(2008).Theoretical Studies on Electronic Structures and Spectroscopic Properties of 1,3-Diazaazulene Derivatives.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,29(11),2277-2280.
MLA Li Man-Yu,et al."Theoretical Studies on Electronic Structures and Spectroscopic Properties of 1,3-Diazaazulene Derivatives".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 29.11(2008):2277-2280.

入库方式: OAI收割

来源:化学研究所

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