A hei photoelectron spectroscopy and theoretical study of 2,6-dichloropyrazine, 2,3-dichloropyrazine, 4,6-dichloropyrimidine and 3,6-dichloropyridazine
文献类型：期刊论文
| 作者 | Yin, Shi1,2; Yao, Li1,2; Zeng, Xiao-Qing1,2; Li, Man-Yu1,2; Ge, Mao-Fa1 |
| 刊名 | Journal of molecular structure
 |
| 出版日期 | 2008-01-15 |
| 卷号 | 872期号:1页码:24-29 |
| 关键词 | Hei photoelectron spectroscopy Ionization energy Ovgf Substituent effect |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2007.02.010 |
| 通讯作者 | Ge, mao-fa(gemaofa@iccas.ac.cn) |
| 英文摘要 | The electronic structures of c4h2cl2n2 isomers have been studied by he] photoelectron spectroscopy (pes) combined with the outer valence green's function (ovgf) calculations at 6-311++g(d,p) basis sets. the vertical first ionization potentials for 2,6-dichloropyrazine, 2,3-dichloropyrazine, 4,6-dichloropyrimidine and 3,6-dichloropyridazine are determined to be 9.93, 9.89, 10.45 and 10.07 ev, respectively, and the pe spectra were assigned based on molecular orbital analysis and by comparison with related compounds. the effects of chlorine substituent and different positions of nitrogen atoms in these c4h2cl2n2 isomers have been carefully analyzed by comparing the c4h2cl2n2 isomers with their matrixes (pyrazine, pyridazine, pyrimidine). the inductive effect of chlorine substituent leads to the stabilization of the nitrogen lone pair orbitals. the resonance effect predominates over the inductive effect, and the consequence is the destabilization of the pi orbitals. owing to the different positions, the effects of nitrogen atoms are different and lead to the different sequence of pi orbitals. (c) 2007 elsevier b.v. all rights reserved. |
| WOS关键词 | AB-INITIO CALCULATIONS ; MOLECULAR-STRUCTURES ; VIBRATIONAL-SPECTRA ; GAS-PHASE ; BONDS |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000253100900004 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2390381 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Ge, Mao-Fa |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yin, Shi,Yao, Li,Zeng, Xiao-Qing,et al. A hei photoelectron spectroscopy and theoretical study of 2,6-dichloropyrazine, 2,3-dichloropyrazine, 4,6-dichloropyrimidine and 3,6-dichloropyridazine[J]. Journal of molecular structure,2008,872(1):24-29. |
| APA | Yin, Shi,Yao, Li,Zeng, Xiao-Qing,Li, Man-Yu,&Ge, Mao-Fa.(2008).A hei photoelectron spectroscopy and theoretical study of 2,6-dichloropyrazine, 2,3-dichloropyrazine, 4,6-dichloropyrimidine and 3,6-dichloropyridazine.Journal of molecular structure,872(1),24-29. |
| MLA | Yin, Shi,et al."A hei photoelectron spectroscopy and theoretical study of 2,6-dichloropyrazine, 2,3-dichloropyrazine, 4,6-dichloropyrimidine and 3,6-dichloropyridazine".Journal of molecular structure 872.1(2008):24-29. |
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来源：中国科学院大学
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