Theoretical studies of the proton transfer behaviors in molecular complexes analogous to catalytic t

• 作 者: Ping Li (1) (2) WeiHua Wang
• 机 构: 1.CollegeofChemistryScience,2.MinistryofEducation
• 出 处: 中国科学：化学英文版
• 发表日期: 2009年2期
• 关键词: low-barrier H-bonds(LBHB) PROTON transfer catalytic TRIAD low-barrier H-bonds (L
• 基金项目: Supported by the National Natural Science Foundation of China (Grant Nos. 20633060 & 20573063),the Natural Science Foundation of Shandong Province

A representative acetate-(5-methylimidazole)-methanol system has been employed as a model of catalytic triad in serine protease to validate the formation processes of lowbarrier H-bonds(LBHB) at the B3LYP/6-311++G level of theory,and variable H-bonding ch