论文标题
压缩苯甲酸中质子转移的势能屏障
Potential energy barrier for proton transfer in compressed benzoic acid
论文作者
论文摘要
苯甲酸（BA）是研究质子转移（PT）反应的模型系统。固体BA的性质受到高压（超过1 kbar = 0.1 GPA）特别感兴趣，这是由于PT屏障进行压缩的可能性。在这里，我们提出了一个模拟，旨在评估1 ATM -15 GPA压力范围内实心BA中该屏障的值。我们发现，BA二聚体内的O ... O接触的压力缩短导致PT屏障的降低，并随后氢键对称。但是，仅在考虑到BA互变激体和过渡态之间的零点能量（ZPE）差异之后才能获得此效果。获得的结果阐明了对压缩苯甲酸的先前实验，并表明相对于O ... O距离的常见缩放行为可能适用于有机和无机系统中的氢键对称。
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.
