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Vibrational Spectra and Density Functional Theory Calculations of Metallotriphenylcorroles
2013年
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 observed Raman 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 Cα^I Cα^I stretch and CαCm stretchare sensitive to the size of corrole core. In particular, the frequency of v5, which is assigned to Cα^I Cα^I 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.
高慧玲陈方王春雷王国兵陈东明
质子化corrole结构和电子光谱的DFT研究
高慧玲陈方陈东明
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