Experimental and theoretical studies on the electronic properties of acetyl pseudohalides CH3C(O)X (X = NCO, NCS and N-3)
文献类型：期刊论文
| 作者 | Zeng, Xiao-Qing; Yao, Li; Ge, Mao-Fa; Wang, Dian-Xun |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2006-05-22 |
| 卷号 | 789期号:1-3页码:92-99 |
| 关键词 | Hei Photoelectron Spectroscopy Acetyl Pesudohalide Ionization Energy Ovgf |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2005.12.039 |
| 英文摘要 | The HeI photoelectron spectra of acetyl pseudohalides: CH3C(O)NCO, CH3C(O)NCS and CH3C(O)N-3 have been obtained and completely analyzed. After optimizations of the structures for stable conformers at different levels of theory, a complete theoretical study involving the calculation of the ionization energies using orbital valence Green's function (OVGF) was performed. Calculations of the radical-cationic forms were carried out in order to compare their properties with those of the neutral molecules. All calculations predict that the cis planar conformer is energetically favorable for all molecules investigated and it retains planar structure after ionization. The first vertical ionization potentials for the three molecules are 10.72 {18a'(n(O), pi'(NCO))}(-1), 9.75 {15a ''(pi(NCS))}(-1) and 10.54 eV {4a ''(pi(N3), n(O))}(-1), respectively, which are in accordance with the electronegativity of the three substituents: NCO > N-3 > NCS. The first eight highest occupied molecular orbitals (HOMOs) with valence electrons for three molecules may be divided into two, groups. One is the out-of-plane pi-type MOs with a '' symmetry; and the other is the in-plane sigma-type MOs with a' symmetry. (c) 2006 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000239197000012 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/59129]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Ge, Mao-Fa |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, 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 | Zeng, Xiao-Qing,Yao, Li,Ge, Mao-Fa,et al. Experimental and theoretical studies on the electronic properties of acetyl pseudohalides CH3C(O)X (X = NCO, NCS and N-3)[J]. JOURNAL OF MOLECULAR STRUCTURE,2006,789(1-3):92-99. |
| APA | Zeng, Xiao-Qing,Yao, Li,Ge, Mao-Fa,&Wang, Dian-Xun.(2006).Experimental and theoretical studies on the electronic properties of acetyl pseudohalides CH3C(O)X (X = NCO, NCS and N-3).JOURNAL OF MOLECULAR STRUCTURE,789(1-3),92-99. |
| MLA | Zeng, Xiao-Qing,et al."Experimental and theoretical studies on the electronic properties of acetyl pseudohalides CH3C(O)X (X = NCO, NCS and N-3)".JOURNAL OF MOLECULAR STRUCTURE 789.1-3(2006):92-99. |
入库方式： OAI收割
来源：化学研究所
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