Theoretical Investigations on the π-π Stacking Interactions in Phenol-Water Complexes

• 作者: Bipul Bezbaruah Ibrahim Ali Mahasweta Choudhury Mrinal J Bezbaruah Shruti Sharma
• 来源期刊: 计算化学(英文)
• 学科: 化学
• 关键词: PHENOL π-π STACKING MP2 Ab INITIO etc.
• 年，卷（期）: 2018,（2）
• 页码范围: 15-25
• 页数: 11页
• 分类号: O6

摘要

Non covalent interactions are quite common in all kinds of π-systems, such as π-π interactions, long range/short range van der waal force of interactions, ion-π interactions etc. Ab initio calculations are well established and account well for the experimental long range interaction energies for small clusters of aromatic molecules and most of the calculations were carried out using the MPn methods. If a reasonably large basis set is used to calculate the stacking interaction energies for a cluster (dimer, trimer etc.) of aromatic molecules then the electron-electron correlation energy may be properly calculated. Moreover, ab initio calculations for aromatic π-systems show that the calculated stacking interaction energies highly depend on the basis set used and the electron correlation energy. In this investigation, the electron correlation of the stacked hydrated phenol systems has been accounted at MP2 level of calculations. We have calculated the π-π stacking interaction energies of the hydrated phenolic systems with different conformations.