Quantum Chemical Study of Molecular Structure and Infrared Spectra of Four Amino Cobalt Phthalocyanine

被引：2

作者：

Xue Juan-qin ^{[1
]}

Zhao Xiao ^{[1
]}

Ma Jing ^{[1
]}

Liu Yao ^{[1
]}

Wang Cong ^{[1
]}

Li Jing-xian ^{[2
]}

机构：

[1] Xian Univ Architecture & Technol, Sch Met Engn, Xian 710055, Peoples R China

[2] Pucheng Clean Energy Chem Co Ltd, Weinan 714000, Peoples R China

来源：

SPECTROSCOPY AND SPECTRAL ANALYSIS | 2013年 / 33卷 / 04期

关键词：

The four amino cobalt phthalocyanine; DFT method; Molecular structure; Infrared spectroscopy; Quantum chemistry;

D O I：

10.3964/j.issn.1000-0593(2013)04-0959-04

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Four amino cobalt phthalocyanine is a promising photosensitizer, so the study of its spectrum is of great significance. The density functional B3LYP/3-21G* method was used in optimizing the structure of the four configurations of four amino cobalt phthalocyanine, which can calculate the energy of its most stable structure and infrared spectra in a simulated way. It is concluded that the simulated infrared spectra and the vibration obtained from experiment are in good fitting.

引用

页码：959 / 962

页数：4

共 8 条

[1] FAN Zhi-yun, 2006, MODERN CHEM IND, V10, P20
[2] Li Xin, 2008, Journal of Wuhan University, V54, P677
[3] QU Qian, 2008, J SHENYANG NORMAL U, V26, P194
[4] REN Shen, 2012, TEXT RES J, V33, P81
[5] SONG Wei-xin, 2008, J NATURAL SCI HEILON, V25, P687
[6] Calculation of ground and excited states of free base phthalocyanine
Song, ZL
Zhang, FS
Chen, XQ
Zhao, FQ
[J]. ACTA PHYSICO-CHIMICA SINICA, 2003, 19 (02) : 130 - 133
[7] [尹彦冰 YIN Yan-bing], 2009, [东北师大学报. 自然科学版, Journal of Northeast Normal University], V41, P103
[8] 徐明生, 1999, 材料科学与工程, V17, P1

← 1 →