ROTATIONAL BARRIERS, MOLECULAR MODELS & STEREOSELECTION

旋转势垒，分子模型

• 批准号: 3293102
• 负责人: KENNETH B WIBERG
• 金额: $ 15.22万
• 依托单位: YALE UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 1986
• 资助国家: 美国
• 起止时间: 1986-12-01 至 1989-11-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/3293102
• 关键词: conformation; drug design /synthesis /production; mathematical model; molecular biology; stereochemistry

Problems of conformation and stereoselection are key elements in both the understanding of the role of biologically important compounds, and in the design of their synthesis. Two particularly important components of the overall problem are barriers to rotation adjacent to unsaturated centers, and non-bonded interactions. It is proposed to carry out detailed ab initio molecular orbital calculations dealing with both of the above, to make detailed analyses of the results of the calculations, and then apply the results in developing better procedures for molecular modelling. In addition, the effect of reagents such as H- and H+ on the conformations and rotational barriers will be explored in order to directly attack the problem of stereoselection. In all cases, the computational results will be related to experimental observations, either those already available, or new observations which are suggested by the results of the calculations.

构象和立体选择问题是这两个问题的关键