Vicerrectoría de Investigación y Desarrollo and Facultad de Ingeniería, Campus República, Sede Santiago, Universidad Pedro de Valdivia, Av. Libertador Bernardo O'Higgins 2222, 8370962, Santiago, Chile.
J Mol Model. 2013 Jul;19(7):2715-22. doi: 10.1007/s00894-012-1520-2. Epub 2012 Jul 31.
The intrinsic reactivity of cyanide when interacting with a silver cation was rationalized using the dual descriptor (DD) as a complement to the molecular electrostatic potential (MEP) in order to predict interactions at the local level. It was found that DD accurately explains covalent interactions that cannot be explained by MEP, which focuses on essentially ionic interactions. This allowed the rationalization of the reaction mechanism that yields silver cyanide in the gas phase. Other similar reaction mechanisms involving a silver cation interacting with water, ammonia, and thiosulfate were also explained by the combination of MEP and DD. This analysis provides another example of the usefulness of DD as a tool for gaining a deeper understanding of any reaction mechanism that is mainly governed by covalent interactions.
使用双描述符 (DD) 对氰化物与银阳离子相互作用时的固有反应性进行了合理化，这是对分子静电势 (MEP) 的补充，以预测局部水平的相互作用。结果发现，DD 可以准确地解释 MEP 无法解释的共价相互作用，而 MEP 主要关注离子相互作用。这使得可以对气相中生成氰化银的反应机理进行合理化。还通过 MEP 和 DD 的组合解释了涉及银阳离子与水、氨和硫代硫酸盐相互作用的其他类似反应机理。该分析提供了另一个示例，说明 DD 作为一种工具的有用性，可用于更深入地了解主要由共价相互作用控制的任何反应机理。
