Theoretical studies in organic and environmental chemistry

有机与环境化学理论研究

• 批准号: 298382-2009
• 负责人: MoraDiez, Nelaine
• 金额: $ 1.97万
• 依托单位: Thompson Rivers University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2011
• 资助国家: 加拿大
• 起止时间: 2011-01-01 至 2012-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=480720
• 关键词: Theoretical; studies; organic; environmental; chemistry

The proposed research in physical organic chemistry applies theoretical methods in chemistry to the calculation of kinetic and thermodynamic properties of organic systems, some of which are of environmental relevance. Our research aims at clarifying controversial issues regarding the kinetic mechanism of certain organic reactions that normally take place in non-polar solvents and for which ionic mechanisms are assumed. We are also interested in deriving generalized ways of calculating equilibrium constants in solution and in the development of methodologies for the accurate theoretical prediction of partition coefficients of persistent organic pollutants.

拟议的物理有机化学研究将化学理论方法应用于计算有机系统的动力学和热力学性质，其中一些与环境有关。我们的研究旨在澄清有争议的问题，关于某些有机反应的动力学机制，通常发生在非极性溶剂和离子机制的假设。我们也有兴趣推导出计算溶液中平衡常数的一般方法，并制定方法，从理论上准确预测持久性有机污染物的分配系数。