(1. 南京大学化学化工学院分析化学系MG0824047).docVIP

单分子醋酸和水体系中氢键的初步研究 唐杰1 (1.南京大学化学化工学院分析化学系 MG0824047) 摘要: 采用密度泛函理论B3LYP/6-31G+(d,p）优化单分子醋酸和水体系中含有单氢键的四种构型，在此基础上对氢键的成键情况和氢键强弱作了初步探究。同时计算了单分子醋酸和水体系的最稳定结构：醋酸的羟基氢和水中的氧及羰基氧与水中的氢形成的两个氢键组成一个六元环平面构型。 关键字: 醋酸；水；氢键 Study on Hydrogen Bonding Networks in Acetic-Water System Tang Jie1 (1. Analytical Chemistry, School of Chemistry and chemical Engineering, Nanjing University MG0824047) Abstract: Structures of CH3COOH-H2O have been studied at Density functional methods level with computational methods of density functional procedure (B3LYP) and basis set of 6-31G+(d,p）. The result shows that there were fou