Tong-tong Lu, Hui-ling Gao, Tian-jing He, Fan-chen Liu, Dong-ming Chen. Vibrational Spectra and Density Functional Theory Calculations of Metallo-tetra-(tert-butyl)-tetra-azaporphyrines[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 573-581. doi: 10.1088/1674-0068/23/05/573-581
Citation: Tong-tong Lu, Hui-ling Gao, Tian-jing He, Fan-chen Liu, Dong-ming Chen. Vibrational Spectra and Density Functional Theory Calculations of Metallo-tetra-(tert-butyl)-tetra-azaporphyrines[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 573-581. doi: 10.1088/1674-0068/23/05/573-581

Vibrational Spectra and Density Functional Theory Calculations of Metallo-tetra-(tert-butyl)-tetra-azaporphyrines

doi: 10.1088/1674-0068/23/05/573-581
Funds:  This work is supported by the National Natu-ral Science Foundation of China (No.20473078) and the Education Department of China (No.SRFDP200803580022).
  • Received Date: 2010-04-30
  • 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.
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Vibrational Spectra and Density Functional Theory Calculations of Metallo-tetra-(tert-butyl)-tetra-azaporphyrines

doi: 10.1088/1674-0068/23/05/573-581
Funds:  This work is supported by the National Natu-ral Science Foundation of China (No.20473078) and the Education Department of China (No.SRFDP200803580022).

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.

Tong-tong Lu, Hui-ling Gao, Tian-jing He, Fan-chen Liu, Dong-ming Chen. Vibrational Spectra and Density Functional Theory Calculations of Metallo-tetra-(tert-butyl)-tetra-azaporphyrines[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 573-581. doi: 10.1088/1674-0068/23/05/573-581
Citation: Tong-tong Lu, Hui-ling Gao, Tian-jing He, Fan-chen Liu, Dong-ming Chen. Vibrational Spectra and Density Functional Theory Calculations of Metallo-tetra-(tert-butyl)-tetra-azaporphyrines[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 573-581. doi: 10.1088/1674-0068/23/05/573-581

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