Báez-Grez Rodrigo, Pino-Rios Ricardo
Computational and Theoretical Chemistry Group, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 275, 8370146 Santiago, Chile.
Química y Farmacia, Facultad de Ciencias de la Salud, Universidad Arturo Prat., Casilla 121, Iquique 1100000, Chile.
ACS Omega. 2023 Jun 13;8(25):23168-23173. doi: 10.1021/acsomega.3c02663. eCollection 2023 Jun 27.
In this article, we studied the capability of bulky groups to contribute to the stabilization of a given compound in addition to the well-known steric effect related to substituents due to their composition (alkyl chains and aromatic groups, among others). For this purpose, the recently synthesized 1-bora-3-boratabenzene anion which contains large substituents was analyzed by means of the independent gradient model (IGM), natural population analysis (NPA) at the TPSS/def2-TZVP level, force field-based energy decomposition analysis (EDA-FF) applying the universal force field (UFF), and molecular dynamics calculations under the GFN2-xTB approach. The results indicate that the bulky groups should not only be considered for their steric effects but also for their ability to stabilize a system that could be very reactive.
在本文中，我们研究了庞大基团除了因其组成（如烷基链和芳基等）而产生的与取代基相关的众所周知的空间效应之外，对给定化合物稳定性的贡献能力。为此，通过独立梯度模型（IGM）、在TPSS/def2-TZVP水平下的自然布居分析（NPA）、应用通用力场（UFF）的基于力场的能量分解分析（EDA-FF）以及GFN2-xTB方法下的分子动力学计算，对最近合成的含有大取代基的1-硼杂-3-硼杂苯阴离子进行了分析。结果表明，庞大基团不仅应因其空间效应而被考虑，还应因其稳定可能具有高反应活性的体系的能力而被考虑。
