Theoretical Studies of Chemistry in Solution

溶液化学的理论研究

• 批准号: 0130996
• 负责人: William Jorgensen
• 金额: $ 54.8万
• 依托单位: Yale University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-01-01 至 2004-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0130996&HistoricalAwards=false
• 关键词: Theoretical; Studies; Chemistry; Solution

William Jorgensen of Yale University is supported by the Theoretical and Computational Chemistry Program to continue his theoretical studies of organic chemistry in solution. Chemical systems are modeled at the atomic level using molecular quantum mechanics, molecular mechanics, molecular dynamics, and Monte Carlo statistical mechanics. The project includes the following efforts: (1) developing revised potential functions for organic molecules that are consistent with Jorgensen's improved computational model for liquid water, with testing that emphasizes Monte Carlo simulations for the proper use of pure organic liquids and free energies of hydration, (2) developing improved semiempirical quantum mechanics methods to enable routine computational study of organic and enzymatic reactions in solution, (3) incorporating semiempirical configuration interaction into the quantum mechanics framework, with initial applications to solvolysis reactions and Bergman cyclization, and (4) initiating basic studies of intramolecular interactions with organofluorine compounds to complement current interest in perfluoroalkanes as solvents and in fluorophobic effects. Outcomes are expected to enable an enhanced understanding of organic reactions, molecular properties, and intramolecular interactions that are central to chemistry and biochemistry. This research will reveal useful information on molecular processes in solution, and the ways in which molecules are affected by their solvent environment. The theoretical studies closely parallel and complement experimental research on optimization of organic reactions and on the development of catalysts, selective receptors for organic molecules including drugs and metabolites, materials with novel properties, and molecular devices.

耶鲁大学的William Jorgensen得到了理论和计算化学项目的支持，继续他对溶液中有机化学的理论研究。 化学系统在原子水平上使用分子量子力学、分子力学、分子动力学和蒙特卡罗统计力学建模。 该项目包括以下努力：（1）开发与Jorgensen改进的液态水计算模型一致的有机分子的修正势函数，并进行测试，强调正确使用纯有机液体和水合自由能的Monte Carlo模拟，（2）发展改进的半经验量子力学方法，使溶液中有机和酶反应的常规计算研究成为可能，（3）将半经验构型相互作用纳入量子力学框架，并初步应用于溶剂分解反应和Bergman环化反应;（4）启动与有机氟化合物分子内相互作用的基础研究，以补充目前对全氟烷烃作为溶剂和疏氟效应的兴趣。 结果预计将使有机反应，分子特性和分子内相互作用，是化学和生物化学的核心增强的理解。这项研究将揭示有关溶液中分子过程的有用信息，以及分子受溶剂环境影响的方式。 理论研究密切平行和补充实验研究优化有机反应和催化剂的发展，有机分子的选择性受体，包括药物和代谢物，具有新特性的材料，和分子器件。