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Hydrogen-bonded Intramolecular Charge Transfer Excited State of Dimethylaminobenzophenone using Time Dependent Density Functional Theory

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Chinese Journal of Chemical Physics 2012年第6期25卷 654-658,I0003页

作者： Yu-ling Chu Zhong Yang Zhe-feng Pan Jing Liu Yue-yi Han Yong Ding Peng Song Physical and Electronic and Information Engineering Institute Chifeng University Chifeng 024001China Department of Physics Liaoning University Shenyang 110036 China Department of Science Shenyang Aerospace University Shenyang 110136 China

Density functional theory and time-dependent density-functional theory have been used to investigate the photophysical properties and relaxation dynamics of dimethylaminobenzophe- none （DMABP） and its hydrogen-bonded DMABP-MeOH dimer. It is found that, in non- polar aprotic solvent, the transitions from So to S1 and S2 states of DMABP have both n→π and π→π＊ characters, with the locally excited feature mainly located on the C=O group and the partial CT one characterized by electron transfer mainly from the dimethylaminophenyl group to the C=O group. But when the intermolecular hydrogen bond C=O…H-O is formed, the highly polar intramolecular charge transfer character switches over to the first excited state of DMABP-MeOH dimer and the energy difference between the two low- lying electronically excited states increases. To gain insight into the relaxation dynamics of DMABP and DMABP-MeOH dimer in the excited state, the potential energy curves for con- formational relaxation are calculated. The formation of twisted intramolecular charge trans- fer state via diffusive twisting motion of the dimethylamino/dimethylaminophenyl groups is found to be the major relaxation process. In addition, the decay of the Si state of DMABP-MeOH dimer to the ground state, through nonradiative intermolecular hydrogen bond stretching vibrations, is facilitated by the formation of the hydrogen bond between DMABP and alcohols.

关键词： Hydrogen-bond Intramolecular charge transfer Relaxation dynamic twistingdynamic

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