Theoretical Study on the Size-Dependence of Ground-State Proton Transfer in 1-Naphthol-Ammonia Clusters
Theoretical Study on the Size-Dependence of Ground-State Proton Transfer in 1-Naphthol-Ammonia Clusters
复制标题
1-萘酚-氨团簇中基态质子转移尺寸依赖性的理论研究
DOI：
10.1021/acs.jpca.6b07079
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发表时间：
2016
期刊：
影响因子：
--
通讯作者：
M. Fujii
中科院分区：
文献类型：
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作者：
T. Shimizu;M. Miyazaki;M. Fujii
使用密度泛函理论 (DFT) 计算了 1-萘酚–(氨)n(1-NpOH–(NH3)n) (n= 6–9) 团簇的几何形状，以研究基态质子转移 (GSPT)。对于n≤7簇，最稳定的异构体是非质子转移（非PT）结构，而不稳定的1.4 kcal/mol以内的异构体也是非PT结构。 Forn=8和9，最稳定的异构体，也是非PT结构；然而，第二种稳定异构体是PT结构，其相对能量在0.5kcal/mol以内。因此我们得出结论，在常规实验条件下，GSPT 的阈值大小不= 8。还发现π环和溶剂部分之间的最小距离是PT反应的良好指标。这表明 π 环的溶剂化对于触发 PT 反应很重要。
The geometries of 1-naphthol–(ammonia)n(1-NpOH–(NH3)n) (n= 6–9) clusters have been calculated by using the density functional theory (DFT) to investigate ground-state proton transfer (GSPT). Forn≤ 7 clusters, the most stable isomer is a non-proton-transferred (non-PT) structure, and isomers within 1.4 kcal/mol unstable from it were also non-PT structures. Forn= 8 and 9, the most stable isomer is also a non-PT structure; however, the second stable isomer is the PT structure, of which the relative energy is within 0.5 kcal/mol. We therefore concluded that the threshold size of GSPT isn= 8 under the conventional experimental condition. It is also found that the minimal distance between the π-ring and the solvent moiety is a good indicator of the PT reaction. This suggests that the solvation of the π-ring is important to trigger the PT reaction.