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Vibrational Spectra and Density Functional Theory Calculations of Metallo-tetra-(tert-butyl)-tetra-azaporphyrines
Tong-tong Lu,Hui-ling Gao,Tian-jing He,Fan-chen Liu,Dong-ming Chen*
Author NameAffiliationE-mail
Tong-tong Lu Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Hui-ling Gao Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Tian-jing He Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Fan-chen Liu Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Dong-ming Chen* Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China dmchen@ustc.edu.cn 
Abstract:
The infrared absorption and 514.5 nm excited Raman spectra were measured for the metallo-tetra-(tert-butyl)-tetraazaporphyrin (MT(tBu)TAP, M=Cu, Co, Ni, Zn). The ground-state structures and vibrational spectra of MT(tBu)TAPs have been calculated at the B3LYP level of theory. The observed Raman and IR bands have been assigned based on the calculation results and by comparing with the normal metalloporphyrins. The relationship between the Raman/IR frequencies and the structures of TAP ring was investigated. The results show that the frequencies of CβCβ′ stretch (Ag), asymmetric CαNm stretch (Ag), and symmetric CαNm stretch (Bg) modes increase linearly with the decrease of the core-sizes of TAP ring.Among the three modes, the later two are more sensitive to the core-size change.
Key words:  Tetraazaporphyrin, Raman spectrum, Molecular vibration, Density functional theory
FundProject:
四-(叔丁基)-四氮杂卟啉金属配合物的振动光谱和DFT计算
卢同同,高慧玲,何天敬,刘凡镇,陈东明*
摘要:
测量了四-(叔丁基)-四氮杂卟啉金属配合物(MT(tBu)TAP,M=Cu, Co, Ni, Zn)的拉曼和红外光谱. 在B3LYP理论水平上计算了其基态结构和振动光谱,基于计算结果对观察到的拉曼谱带进行了详细的指认. 考察了拉曼和红外谱带频率变化与四氮杂卟啉环结构的关系. 随着环内核尺寸的减小,CβCβ′伸缩振动(Ag)、CαNm反对称伸缩振动(Ag)、以及CαNm对称伸缩振动(Bg) 的频率线性地增加,其中后两者对环内核尺寸的变化更为敏感.
关键词:  四氮杂卟啉,拉曼光谱,分子振动,DFT
DOI:10.1088/1674-0068/23/05/573-581
分类号: