Theoretical study on the mechanism for the excited-state double proton transfer process of an asymmetric Schiff base ligand
作者:王正然; 周悄; 曹必发; 栗博; 朱丽霞; 张星蕾; 尹航; 石英
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对前沿分子生物体、红外spectra和非共价相互作用的分析交叉验证了不对称结构对质子转移、which makes the proton transfer ability of the two hydrogen protons different.The potential energy surfaces in both S0and S1号states were scanned with varying O-H bond lengths.The results of potential energy surface analysis adequately proved that the HYDRAVH2-can undergo the ESDPT process in the S1州和双质子转移过程的影响是一种逐步质子转移机制。我们的工作可以为新分子的设计和合成铺平道路