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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Protic vs Aprotic Solvent Effect on Proton Transfer in 3-Hydroxyisoquinoline: A Theoretical Study
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Protic vs Aprotic Solvent Effect on Proton Transfer in 3-Hydroxyisoquinoline: A Theoretical Study

机译：质子对非质子溶剂对3-羟基异喹啉质子转移的影响：理论研究

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摘要

In this work, the structures, energetics, and tautomerizations in 3-hydroxyisoquinoline (3HIQ) in both the ground state and the excited state have been theoretically investigated by the MP2, TDDFT, and CASPT2 methods, respectively. The solvent effect including the implicit solvent and explicit solvent on the structures, energetics, and tautomeizations are revealed. We found that the explicit solvent plays a more important role in the structures, energetics, and tautomerizations in 3HIQ than implicit solvent in both the ground state and the excited state. The proton transfer is more facilitated in explicit solvent (water or methanol) compared to that in the gas phase and in the implicit solvent in the excited state, and the reactive role of the molecular solvent is found to be related with the two linear hydrogen bonds.
机译：在这项工作中，分别通过MP2，TDDFT和CASPT2方法研究了在基态和激发态下3-羟基异喹啉（3HIQ）的结构，能量和互变异构。揭示了溶剂效应，包括隐式溶剂和显式溶剂对结构，能量和互变异构的影响。我们发现显性溶剂在3HIQ中的结构，能量和互变异构中比基态和激发态中的隐式溶剂起着更重要的作用。相较于气相和处于激发态的隐式溶剂，显性溶剂（水或甲醇）中的质子转移更加容易，并且发现分子溶剂的反应性与两个线性氢键有关。

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