Theoretical and HeI photoelectron spectroscopic (PES) studies on the molecular and electronic structures of a novel asymmetrically substituted phthalocyanine
文献类型：期刊论文
| 作者 | Liu, YQ; Zhu, DB; Ge, MF; Qian, XM; Zhu, XJ; Wang, DX |
| 刊名 | JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
 |
| 出版日期 | 2000-07-01 |
| 卷号 | 108期号:1-3页码:213-220 |
| 关键词 | Asymmetrically Substituted Phthalocyanine Hei Photoelectron Spectroscopy (Pes) Mndo |
| ISSN号 | 0368-2048 |
| 英文摘要 | The most stable structural formula of a novel asymmetrically substituted phthalocyanine is proposed as 9,16,23-tri-tertbutyl-2-nitro-phthalocyanine (NBuH2Pc) through MNDO optimization calculations of the possible molecular configurations. The degree of intramolecular charge transfer from electron-donation of the three tert-butyl substituents and from the phthalocyanine ring to the electron-accepting nitro substituent is characterized by the total net atomic charges localized on the substituents. The intramolecular charge transfer effect in the NBuH2Pc molecule occurs in the pi-conjugated phthalocyanine ring with both electron-donating substituents (three tert-butyl groups) and an electron-accepting substituent (nitro group). That is to say, this novel NBuH2Pc molecule is a Donor-pi-conjugated system-Acceptor (D-pi-A) molecule. HeI photoelectron spectra (PES) of the NBuH2Pc and the 2,9,16,23-tetra-tert-butylphthalocyanine (BuH2Pc) molecules are presented. The assignment of the PES bands has been achieved with the aid of the band shapes and relative intensity, as well as MNDO molecular orbital calculations based on the molecules studied. (C) 2000 Elsevier Science B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000088705100022 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/76559]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wang, DX |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, YQ,Zhu, DB,Ge, MF,et al. Theoretical and HeI photoelectron spectroscopic (PES) studies on the molecular and electronic structures of a novel asymmetrically substituted phthalocyanine[J]. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA,2000,108(1-3):213-220. |
| APA | Liu, YQ,Zhu, DB,Ge, MF,Qian, XM,Zhu, XJ,&Wang, DX.(2000).Theoretical and HeI photoelectron spectroscopic (PES) studies on the molecular and electronic structures of a novel asymmetrically substituted phthalocyanine.JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA,108(1-3),213-220. |
| MLA | Liu, YQ,et al."Theoretical and HeI photoelectron spectroscopic (PES) studies on the molecular and electronic structures of a novel asymmetrically substituted phthalocyanine".JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA 108.1-3(2000):213-220. |
入库方式： OAI收割
来源：化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。