Predicting the reducing power of organic super electron donors

Predicting the reducing power of organic super electron donors

The utilization of computational methods to predict reactivity is an increasingly useful tool for chemists to save time and materials by screening compounds for desirable reactivity prior to testing in the laboratory. In the field of electron transfer reactions, screening can be performed through the application of Marcus Hush theory to calculate the activation free energy of any potential reaction. This work describes the most accurate and efficient approach for modelling the electron transfer process. In particular, the importance of using an electron transfer complex to model these reactions rather than considering donor and acceptor molecules as separate entities is highlighted. The use of the complex model is found to produce more accurate calculation of the electron transfer energy when the donor and acceptor spin densities are adequately localised.

利用计算方法预测反应性对于化学家来说是一种日益有用的工具，通过在实验室测试之前对化合物进行理想反应性的筛选，可以节省时间和材料。在电子转移反应领域，可以通过应用马库斯 - 赫什（Marcus Hush）理论来计算任何潜在反应的活化自由能从而进行筛选。这项工作描述了对电子转移过程进行建模的最准确和高效的方法。特别强调了使用电子转移复合物对这些反应进行建模的重要性，而不是将供体和受体分子视为独立的实体。当供体和受体的自旋密度得到充分局域化时，发现使用复合物模型能够对电子转移能进行更准确的计算。