Theoretical characterization of the 1,3-diazaazulene molecule and its derivatives
文献类型：期刊论文
| 作者 | Bravaya, K. B.1; Grigorenko, B. L.1; Nemukhin, A. V.1,2; Zhu, Yun-Ji3; Zhang, Jian-Ping3,4 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2008-04-30 |
| 卷号 | 855期号:1-3页码:40-44 |
| 关键词 | Azulene Derivatives Casscf Mcqdpt 1 3-diazaazulene |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2008.01.010 |
| 英文摘要 | The 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000255850000007 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/64379]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Nemukhin, A. V. |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
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