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Theoretical and HeI photoelectron spectroscopic (PES) studies on the molecular and electronic structures of a novel asymmetrically substituted phthalocyanine
Liu, YQ; Zhu, DB; Ge, MF; Qian, XM; Zhu, XJ; Wang, DX
2000-07-01
Source PublicationJOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
ISSN0368-2048
Volume108Issue:1-3Pages:213-220
AbstractThe 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.
KeywordAsymmetrically Substituted Phthalocyanine Hei Photoelectron Spectroscopy (Pes) Mndo
Indexed ByISTP ; SCI
Language英语
WOS IDWOS:000088705100022
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/76560
Collection中国科学院化学研究所
Corresponding AuthorWang, DX
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
Recommended Citation
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.
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