Hui-ling Gao, Fang Chen, Chun-lei Wang, Guo-bing Wang, Dong-ming Chen. Vibrational Spectra and Density Functional Theory Calculations of Metallotriphenylcorroles[J]. Chinese Journal of Chemical Physics , 2013, 26(4): 398-408. doi: 10.1063/1674-0068/26/04/398-408
Citation: Hui-ling Gao, Fang Chen, Chun-lei Wang, Guo-bing Wang, Dong-ming Chen. Vibrational Spectra and Density Functional Theory Calculations of Metallotriphenylcorroles[J]. Chinese Journal of Chemical Physics , 2013, 26(4): 398-408. doi: 10.1063/1674-0068/26/04/398-408

Vibrational Spectra and Density Functional Theory Calculations of Metallotriphenylcorroles

doi: 10.1063/1674-0068/26/04/398-408
Funds:  This work was supported by the National Educa-tion Department of China (No.200803580022) and the Supercomputation Center of University of Science and Technology of China.
  • Received Date: 2013-04-27
  • The infrared absorption and Raman scattering spectra were measured for the metallotriph-enylcorroles (MTPCs, M=Cu, Co, Ni, Mn). The ground-state structures and vibrational spectra of MTPCs have been calculated with the density functional theory. The observedRaman and IR bands have been assigned based on the calculation results. Due to the symmetry lowering, the vibrational spectra of MTPCs are much more complex than metal-loporphyrins, and several skeletal modes are found strongly coupled to the phenyl vibrations.The relationship between the Raman/IR frequencies and the structures of TPC ring is in-vestigated. It is found that the vibrations involving the CIαCIα stretch and CαCmstretch are sensitive to the size of corrole core. In particular, the frequency of υ5, which is assigned to CIαCIα stretch in coupling with the CαCm symmetric stretch, increases linearly with the decrease of the corrole core-sizes and may be used as a mark band to evaluate the structural change of the metallocorroles.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Vibrational Spectra and Density Functional Theory Calculations of Metallotriphenylcorroles

doi: 10.1063/1674-0068/26/04/398-408
Funds:  This work was supported by the National Educa-tion Department of China (No.200803580022) and the Supercomputation Center of University of Science and Technology of China.

Abstract: The infrared absorption and Raman scattering spectra were measured for the metallotriph-enylcorroles (MTPCs, M=Cu, Co, Ni, Mn). The ground-state structures and vibrational spectra of MTPCs have been calculated with the density functional theory. The observedRaman and IR bands have been assigned based on the calculation results. Due to the symmetry lowering, the vibrational spectra of MTPCs are much more complex than metal-loporphyrins, and several skeletal modes are found strongly coupled to the phenyl vibrations.The relationship between the Raman/IR frequencies and the structures of TPC ring is in-vestigated. It is found that the vibrations involving the CIαCIα stretch and CαCmstretch are sensitive to the size of corrole core. In particular, the frequency of υ5, which is assigned to CIαCIα stretch in coupling with the CαCm symmetric stretch, increases linearly with the decrease of the corrole core-sizes and may be used as a mark band to evaluate the structural change of the metallocorroles.

Hui-ling Gao, Fang Chen, Chun-lei Wang, Guo-bing Wang, Dong-ming Chen. Vibrational Spectra and Density Functional Theory Calculations of Metallotriphenylcorroles[J]. Chinese Journal of Chemical Physics , 2013, 26(4): 398-408. doi: 10.1063/1674-0068/26/04/398-408
Citation: Hui-ling Gao, Fang Chen, Chun-lei Wang, Guo-bing Wang, Dong-ming Chen. Vibrational Spectra and Density Functional Theory Calculations of Metallotriphenylcorroles[J]. Chinese Journal of Chemical Physics , 2013, 26(4): 398-408. doi: 10.1063/1674-0068/26/04/398-408

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