The study on the change of molecular structure and harmonic vibration of pentachlorophenol during excitation and ionization
Density functional theory(DFT)calculations are used to obtain the optimized structural parameters and harmonic vibration frequencies of pentachlorophenol(PCP)molecules in the ground state(S0 state),the first electronic excited state(S1 state)and the ionic ground state(D0 state).By analyzing the changes of bond length and bond angle between benzene ring and substituents OH and Cl during the excitation and ionization of PCP molecules,it can be seen that the electron-donating and electron-withdrawing effects of substituents OH and Cl change the structure of benzene ring,especially the changes near Cl atoms are more obvious.By analy-zing the variation of vibration frequency value corresponding to each simple harmonic vibration mode during exci-tation and ionization,it can be seen that the vibration frequency values of the same vibration mode of PCP mole-cule in S0 state and D0 state are close to each other.In the S1←S0 transition,about half of the in-plane bending and in-plane stretching vibrations of PCP molecule are greatly affected.However,out-of-plane bending vi-brations are less affected.
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万方数据
维普
