Structure and Dynamics of Variable-Spin Organic and Inorganic Systems

变自旋有机和无机系统的结构和动力学

• 批准号: 0203346
• 负责人: Christopher Cramer
• 金额: $ 34.5万
• 依托单位: University of Minnesota-Twin Cities
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-09-01 至 2006-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0203346&HistoricalAwards=false
• 关键词: Structure; Dynamics; Variable; Spin; Organic

Christopher Cramer of the University of Minnesota is supported by the Theoretical and Computational Chemistry Program to develop new theoretical methods for organic and inorganic systems characterized by multiple electronic states spanning relatively narrow energy ranges. Development will focus on several areas, including generalized-Born equilibrium and non-equilibrium solvation models, the extension of existing continuum solvation models to new atoms and new functionalities, and the development of new orthogonalized density functional theory schemes for treating low-lying excited states. These models will be applied in conjunction with existing methodologies to target chemistries of particular interest, including applications to arylnitrenium ions, phosphinidenes, arynes, dioxodicopper compounds, and metallocenes. Many theoretical calculations apply only to molecules in the gas phase, rather than the more common experimental conditions of molecules in the condensed phase. This research will improve the understanding of complex molecular reactions in solution, with applications to a variety of useful problems important to chemistry and biology.

明尼苏达大学的克里斯托弗·克雷默在理论和计算化学计划的支持下，为有机和无机体系开发了新的理论方法，其特征是多个电子态跨越相对较窄的能量范围。发展将集中在几个领域，包括广义Born平衡和非平衡溶剂化模型，现有的连续统溶剂化模型扩展到新的原子和新的功能，以及发展新的正交化密度泛函理论方案来处理低激发态。这些模型将与现有方法一起应用于特别感兴趣的化学物质，包括芳基氮离子、膦化合物、芳炔化合物、二氧二铜化合物和茂金属化合物。许多理论计算只适用于气相中的分子，而不适用于更常见的凝聚相中分子的实验条件。这项研究将提高对溶液中复杂分子反应的理解，并应用于各种对化学和生物学重要的有用问题。