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.

在这个项目中，理论和计算物理 化学系的化学课程，Lipscomb教授 将进行几何和电子结构的研究 目的是获得有关分子的信息， 化学反应的稳定态和过渡态。 硼烷及其衍生物的研究，包括 乙硼烷的缩合形成硼的更高沸点， 将需要对电子的相关性进行广泛的校正 寻找过渡态。 的理论研究 酶机制旨在阐明熵效应， 过渡态结合，催化步骤，溶剂 影响，酶环境和动力学效应，以建立 作为催化剂的人工酶的构建原理。