ICCAS OpenIR
Theoretical Studies on Electronic Structures and Spectroscopic Properties of 1,3-Diazaazulene Derivatives
Li Man-Yu1,2; Zhu Yun-Ji1; Ai Xi-Cheng1; Sun Meng-Tao3; Zhang Jian-Ping1
2008-11-10
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN0251-0790
Volume29Issue:11Pages:2277-2280
AbstractThe 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).
KeywordIntra-molecular Charge Transfer Transition Density (Td) Charge Difference Density (Cdd) Electron-hole Coherence 1 3-diazaazulene Derivative
Indexed BySCI
Language英语
WOS IDWOS:000261462700033
PublisherHIGHER EDUCATION PRESS
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Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/65034
Collection中国科学院化学研究所
Corresponding AuthorAi Xi-Cheng
Affiliation1.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
Recommended Citation
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.
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