ICCAS OpenIR
Theoretical characterization of the 1,3-diazaazulene molecule and its derivatives
Bravaya, K. B.1; Grigorenko, B. L.1; Nemukhin, A. V.1,2; Zhu, Yun-Ji3; Zhang, Jian-Ping3,4
2008-04-30
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
Volume855Issue:1-3Pages:40-44
AbstractThe CASSCF/cc-pvdz approximation with all pi-orbitals included into the active space followed by perturbation theory corrections was used to calculate energies of the lowest states of the azulene and 1,3-diazaazulene molecules. These results benefit rationalization the properties of the newly synthesized 1,3-diazaazulene derivatives, which are promising organic materials for optoelectronic applications. (C) 2008 Elsevier B.V. All rights reserved.
KeywordAzulene Derivatives Casscf Mcqdpt 1 3-diazaazulene
DOI10.1016/j.theochem.2008.01.010
Indexed BySCI
Language英语
WOS IDWOS:000255850000007
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/64380
Collection中国科学院化学研究所
Corresponding AuthorNemukhin, A. V.
Affiliation1.Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119991, Russia
2.Russian Acad Sci, NM Emanuel Inst Biochem Phys, Moscow 119334, Russia
3.Renmin Univ China, Dept Chem, Beijing 100872, Peoples R China
4.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Bravaya, K. B.,Grigorenko, B. L.,Nemukhin, A. V.,et al. Theoretical characterization of the 1,3-diazaazulene molecule and its derivatives[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2008,855(1-3):40-44.
APA Bravaya, K. B.,Grigorenko, B. L.,Nemukhin, A. V.,Zhu, Yun-Ji,&Zhang, Jian-Ping.(2008).Theoretical characterization of the 1,3-diazaazulene molecule and its derivatives.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,855(1-3),40-44.
MLA Bravaya, K. B.,et al."Theoretical characterization of the 1,3-diazaazulene molecule and its derivatives".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 855.1-3(2008):40-44.
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