压缩苯甲酸中质子转移的Potential energy势垒
Potential energy barrier for proton transfer in compressed benzoic acid
摘要：
苯甲酸（BA）是研究质子转移（PT）反应的模型体系。固体BA经受高压（超过1千巴= 0.1 GPa）的性质由于PT屏障的压缩调谐的可能性而特别令人感兴趣。在这里，我们提出了一个模拟，旨在评估在1大气压-15 GPa的压力范围内，在固体BA的这个障碍的价值。我们发现，压力引起的缩短的O…BA二聚体内的O接触导致PT势垒的降低，以及随后的氢键对称化。然而，只有在考虑到BA互变异构体和过渡态之间的零点能（ZPE）差异后才能获得这种效果。所得结果为压缩苯甲酸的实验研究提供了依据，并表明压缩苯甲酸具有一个共同的结垢行为。O距离可能适用于有机和无机体系中的氢键对称化。
英文摘要：
Benzoic acid (BA) is a model system for studying proton transfer (PT) reactions. The properties of solid BA subject to high pressure (exceeding 1 kbar = 0.1 GPa) are of particular interest due to the possibility of compression-tuning of the PT barrier. Here we present a simulations aimed a evaluating the value of this barrier in solid BA in the 1 atm - 15 GPa pressure range. We find that pressure-induced shortening of the O...O contacts within the BA dimers leads to a decrease in PT barrier, and subsequent symmetrization of the hydrogen bond. However, this effect is obtained only after taking into account zero-point energy (ZPE) differences between BA tautomers and the transition state. The obtained results shed light on previous experiments on compressed benzoic acid, and indicate that a common scaling behavior with respect to O...O distance might be applicable for hydrogen-bond symmetrization in both organic and inorganic systems.
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