Heterolytic and Homolytic Dissociations of Organic Acids

在有机动力学项目的资助下，西北大学的Bordwell教授将通过结合共轭阴离子A-的氧化电位与二甲基亚砜（DMSO）中酸的酸度常数的负对数来测量弱酸HA裂解的键解离解焓（BDE）。对于从其他数据推断出的BDE值不可靠的复杂化合物，将获得对计算方法和分子模拟研究至关重要的基本热力学参数。这个项目将采用一种方法来测量溶解在液体中的化合物，这种方法与需要气相研究的标准方法不同，它将测量含碳分子中断开选定键所需的能量。这一贡献对于目前通过计算机计算复杂含碳化合物的化学反应和物理性质的努力至关重要。

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.