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: 2009
• 资助国家: 加拿大
• 起止时间: 2009-01-01 至 2010-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=427555
• 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理论方法应用于化学方面，以计算有机系统的动力学和热力学特性，其中一些具有环境相关性。我们的研究旨在阐明有关某些有机反应的动力学机制通常发生在非极性溶剂中并假定离子机制的有争议的问题。我们还有兴趣得出在解决方案中计算平衡常数的广义方式，并有助于开发方法，以确定持久有机污染物分区系数的准确理论预测。