Heterolytic and Homolytic Dissociations of Organic Acids

有机酸的杂解和均解解离

• 批准号: 9412142
• 负责人: Frederick Bordwell
• 金额: $ 14万
• 依托单位: Northwestern University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-07-01 至 1996-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9412142&HistoricalAwards=false
• 关键词: Heterolytic; Homolytic; Dissociations; Organic; Acids

With funding from the Organic Dynamics Program Professor Bordwell of Northwestern University will measure bond dissociation enthalpies (BDE) for the cleavage of weak acids, HA, by combining the oxidation potentials of the conjugate anions, A-, with the negative logarithm of the acidity constant of the acid in dimethyl sulfoxide (DMSO). Fundamental thermodynamic parameters, vital to computational methods and to molecular modeling studies, will be obtained for complex compounds for which extrapolated values of BDE from other data are unreliable. This project will measure by a method using compounds dissolved in liquids and different from standard methods that require gas phase studies, the energy required to break selected bonds in carbon containing molecules. This contribution is vital to current efforts to model by computer computations the chemical reactions and physical properties of complex carbon containing compounds.

在有机动力学项目的资助下， 西北大学将测量键离解率（BDE） 对于弱酸HA的裂解，通过结合氧化电位 共轭阴离子A-的酸度为负对数 酸在二甲基亚砜（DMSO）中的常数。基本 热力学参数，对计算方法和分子 模型研究，将获得复杂的化合物， 从其他数据推断的溴化二苯醚值是不可靠的。 该项目将通过一种方法来测量， 液体，不同于需要气相的标准方法 研究，所需的能量，以打破选定的键，在含碳 分子。这一贡献对目前的努力至关重要， 计算机计算化学反应和物理性质 复杂的含碳化合物