Vibrational spectra and structure of zinc phthalocyanine

Hanming Ding; Shuyun Wang; Shiquan Xi

doi:10.1016/S0022-2860(98)00505-5

Vibrational spectra and structure of zinc phthalocyanine

Hanming Ding, Shuyun Wang, Shiquan Xi^*

^*Corresponding author for this work

CAS - Changchun Institute of Applied Chemistry

Research output: Contribution to journal › Article › peer-review

36 Scopus citations

Abstract

Semi-empirical molecular orbital calculations using PM3 Hamiltonian were employed to determine qualitative assignments of the vibrational spectrum of zinc phthalocyanine (ZnPc). The assignments are from the potential energy distribution calculations in the normal coordinate analysis and optimized geometry in the PM3 calculations. The structure of the ZnPc molecule is also deduced.

Original language	English
Pages (from-to)	175-180
Number of pages	6
Journal	Journal of Molecular Structure
Volume	475
Issue number	2-3
DOIs	https://doi.org/10.1016/S0022-2860(98)00505-5
State	Published - 2 Feb 1999
Externally published	Yes

Keywords

PM3 Hamiltonian
Vibrational spectra
Zinc phthalocyanine

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10.1016/S0022-2860(98)00505-5

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@article{67d2b841ff7546bf984faaeb2258b275,

title = "Vibrational spectra and structure of zinc phthalocyanine",

abstract = "Semi-empirical molecular orbital calculations using PM3 Hamiltonian were employed to determine qualitative assignments of the vibrational spectrum of zinc phthalocyanine (ZnPc). The assignments are from the potential energy distribution calculations in the normal coordinate analysis and optimized geometry in the PM3 calculations. The structure of the ZnPc molecule is also deduced.",

keywords = "PM3 Hamiltonian, Vibrational spectra, Zinc phthalocyanine",

author = "Hanming Ding and Shuyun Wang and Shiquan Xi",

year = "1999",

month = feb,

day = "2",

doi = "10.1016/S0022-2860(98)00505-5",

language = "英语",

volume = "475",

pages = "175--180",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Vibrational spectra and structure of zinc phthalocyanine

AU - Ding, Hanming

AU - Wang, Shuyun

AU - Xi, Shiquan

PY - 1999/2/2

Y1 - 1999/2/2

N2 - Semi-empirical molecular orbital calculations using PM3 Hamiltonian were employed to determine qualitative assignments of the vibrational spectrum of zinc phthalocyanine (ZnPc). The assignments are from the potential energy distribution calculations in the normal coordinate analysis and optimized geometry in the PM3 calculations. The structure of the ZnPc molecule is also deduced.

AB - Semi-empirical molecular orbital calculations using PM3 Hamiltonian were employed to determine qualitative assignments of the vibrational spectrum of zinc phthalocyanine (ZnPc). The assignments are from the potential energy distribution calculations in the normal coordinate analysis and optimized geometry in the PM3 calculations. The structure of the ZnPc molecule is also deduced.

KW - PM3 Hamiltonian

KW - Vibrational spectra

KW - Zinc phthalocyanine

UR - https://www.scopus.com/pages/publications/0033514346

U2 - 10.1016/S0022-2860(98)00505-5

DO - 10.1016/S0022-2860(98)00505-5

M3 - 文章

AN - SCOPUS:0033514346

SN - 0022-2860

VL - 475

SP - 175

EP - 180

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

IS - 2-3

ER -

Vibrational spectra and structure of zinc phthalocyanine

Abstract

Keywords

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