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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Valence Shell Charge Concentration (VSCC) evolution: A tool to investigate the transformations within a VSCC throughout a chemical reaction
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Valence Shell Charge Concentration (VSCC) evolution: A tool to investigate the transformations within a VSCC throughout a chemical reaction

机译：价壳电荷浓度（VSCC）演变：一种在整个化学反应中研究VSCC内转化的工具

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Theoretical studies about reaction mechanisms are usually limited to the determination of the energetic paths that connect reactants, transition states, and products. Recently, our group proposed the structural evolution, which has provided insights about the molecular structure changes occurring along a reaction path. Structural evolution may be defined as the development of a chemical reaction system across the partitioning of the nuclear configuration space into a finite number of structural regions defined on account of the topology of a scalar field, e.g., the electron density. In this paper, we present a tool to investigate within the framework of the Quantum Theory of Atoms in Molecules the evolvement of the Valence Shell Charge Concentration, the VSCC evolution, which is the description of the changes of electron density concentrations and depletions around the bonding area of an atom. The VSCC evolution provides supplementary information to the structural evolution because it allows the analysis of valence shells within a structural region, i.e., a subset of R~Q with the same connectivity among the atoms forming a molecule. This new approach constitutes also a complement to the Valence-Shell Electron Pair Repulsion (VSEPR) model because it gives an account of the adjustments of electron pairs in the valence shell of an atom across a chemical reaction. The insertion reaction in the hydroformylation reaction of ethylene, the reduction of cyclohexanone with lithium aluminum hydride, the oxidation of methanol with chlorochromate, and the bimolecular nucleophilic substitution of CH_3F with F~- are used as representatives examples of the application of the VSCC evolution. Overall, this paper shows how the VSCC evolution through an analysis of the modifications of local charge concentrations and depletions in individual steps of a chemical reaction gives new insights about these processes.
机译：关于反应机理的理论研究通常仅限于确定连接反应物，过渡态和产物的能量路径。最近，我们的小组提出了结构演变的方法，这为沿反应路径发生的分子结构变化提供了见识。结构演化可以定义为化学反应系统的发展，该化学反应系统跨越核构型空间划分成有限数量的结构区域，该结构区域由于标量场的拓扑结构（例如电子密度）而定义。在本文中，我们提供了一种工具，用于在分子的原子量子理论的框架内研究价壳电荷浓度，VSCC演化的过程，该过程描述了键合周围电子密度浓度和损耗的变化。原子的面积。 VSCC演化为结构演化提供了补充信息，因为它允许分析结构区域内的化合价壳，即在形成分子的原子之间具有相同连通性的RQ的子集。这种新方法还构成了价-壳电子对排斥（VSEPR）模型的补充，因为它考虑了整个化学反应中原子的价壳中电子对的调节。 VSCC进化应用的代表性实例包括乙烯的加氢甲酰化反应中的插入反应，氢化铝锂还原环己酮，氯代铬酸铬氧化甲醇以及CH_3F的双分子亲核取代。总体而言，本文显示了通过分析化学反应各个步骤中局部电荷浓度和耗竭量的变化，VSCC的演化如何为这些过程提供了新见解。

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