Electronic and Geometrical Structures of Molecules

分子的电子和几何结构

• 批准号: 8820590
• 负责人: William Lipscomb
• 金额: $ 15.11万
• 依托单位: Harvard University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1989
• 资助国家: 美国
• 起止时间: 1989-04-15 至 1992-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8820590&HistoricalAwards=false
• 关键词: Electronic; Geometrical; Structures; Molecules

In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Prof. Lipscomb will carry out studies of geometrical and electronic structures of molecules with objectives of obtaining information about the stable states and the transition states of chemical reactions. Studies of boranes and their derivatives, including the condensation of diborane to form the higher hydrides of boron, will require extensive corrections for correlation of electrons in searching for transition states. Theoretical studies of enzyme mechanisms are aimed at elucidation of entropy effects, binding of the transition state, catalytic steps, solvent effects, enzyme environment and dynamical effects to establish principles for construction of artificial enzymes as catalysts.

在化学分部的理论和计算物理化学计划中，Lipscomb教授将对分子的几何和电子结构进行研究，其目标是获取有关稳定状态和化学反应过渡状态的目标。 对硼烷及其衍生物的研究，包括形成硼的较高氢化物的凝结，将需要对电子在寻找过渡状态时的相关性进行广泛的校正。 酶机制的理论研究旨在阐明熵效应，过渡状态的结合，催化步骤，溶剂效应，酶环境和动态效应，以建立作为催化剂的人工酶构建的原理。