Theoretical thermodynamic and kinetic studies of organic systems of interest

感兴趣的有机系统的理论热力学和动力学研究

• 批准号: 298382-2007
• 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: 2008
• 资助国家: 加拿大
• 起止时间: 2008-01-01 至 2009-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=396090
• 关键词: Theoretical; thermodynamic; kinetic; studies; organic

Research in physical organic chemistry involves the kinetic and thermodynamic understanding of organic reactions. This involves the study of how fast bonds are broken and formed, and in which order before reactants are transformed into products, as well as the study of the proportions of all the participating species once the reaction is over, i.e., the equilibrium state is reached. This research is essential if, for example, better models for the study of global atmospheric contamination are to be developed or new drugs are to be designed or synthesized. Questions normally arise in trying to interpret experimental data that in most cases can only be approached from a theoretical perspective by means of high-level quantum-chemical methods. The theoretical approach to research in chemistry also allows the prediction of properties not yet measured. My research program in computational physical organic chemistry aims at clarifying controversial issues regarding the kinetic mechanism of certain organic reactions in the gas phase and in non-polar solvents, and at developing generalized ways of calculating the constants that characterize chemical equilibrium in polar solvents.

物理有机化学的研究涉及有机反应的动力学和热力学理解。这涉及研究键断裂和形成的速度，以及反应物转化为产物之前的顺序，以及研究反应结束后所有参与物种的比例，即，达到平衡状态。例如，如果要开发更好的全球大气污染研究模型或设计或合成新药，这项研究就必不可少。在试图解释实验数据时通常会出现问题，在大多数情况下，这些数据只能通过高级量子化学方法从理论角度来处理。化学研究的理论方法也允许预测尚未测量的性质。我在计算物理有机化学的研究计划旨在澄清有争议的问题，在气相和非极性溶剂中的某些有机反应的动力学机制，并在开发计算表征在极性溶剂中的化学平衡常数的一般方法。