噻唑与小分子间弱相互作用的理论研究

Theoretical Study on Weak Interaction between Thiazole and Small Molecules

在B3LPY/6-311+G**水平上,计算了噻唑与NH3、H2O和FH形成的复合物的结构、能量及氢键关键点处的电荷密度拓扑性质。计算结果表明,噻唑分子与小分子形成的均为氢键复合物,除形成的五元环复合物外,其余氢键都具有明显的方向性。能量上,从NH3、H2O到FH,呈现逐渐增加的趋势。AIM分析结果表明,氢键关键点处的电荷密度变化,与氢键的强度变化一致。除F-H???N氢键外,氢键均为强度较弱的氢键,且本质是闭壳层非共价相互作用。F-H???N氢键在本质上含有一定量的共价成分。本研究可为噻唑类超分子功能材料体系的设计和合成提供一定的指导。

The structure,energy,and topological properties of electron density at the bond critical points of hydrogen bonds formed by thiazole with NH3,H2O,and FH were calculated at B3LPY/6-311+G**level.The calculation results showed that all the complexes formed by thiazole and small molecules contained hydrogen bonds.Except the five-membered ring complex,the other hydrogen bonds had obvious directionality.The energies were gradually increasing from NH3,H2O to FH.The results of AIM analysis showed that the variation of electron density at the hydrogen bond critical point was consistent with that of hydrogen bond strength.Except the FH???N hydrogen bond,the hydrogen bonds were weak;and the essence of these hydrogen bonds was the closed shell noncovalent interactions.FH???N hydrogen bond essentially contained a certain amount of covalent components.This study provided guidance for the design and synthesis of thiazole supramolecular functional material systems.