Duarte Darío J R, Sosa Gladis L, Peruchena Nélida M, Alkorta Ibon
Laboratorio de Estructura Molecular y Propiedades, Área de Química Física, Departamento de Química, Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avda. Libertad 5460, (3400) Corrientes, Argentina.
Laboratorio de Química Teórica y Experimental, Departamento de Química. Facultad Regional Resistencia, Universidad Tecnológica Nacional, French 414, (3500) Resistencia, Chaco, Argentina.
Phys Chem Chem Phys. 2016 Mar 14;18(10):7300-9. doi: 10.1039/c5cp07941a.
The nature of F-BrX-R interactions (with X = F, Cl, Br, I and R = -H, -F) has been investigated through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms in molecules (AIM) analysis and energetic decomposition analysis (EDA). A detailed analysis of the MEPs reveals that considering only the static electrostatic interactions is not sufficient to explain the nature of these interactions. The molecular polarizabilities of X-R molecules suggest that the deformation capacity of the electronic cloud of the lone pairs of the X atom plays an important role in the stability of these complexes. The topological analysis of the L(r) = -¼∇(2)ρ(r) function and the detailed analysis of the atomic quadrupole moments reveal that the BrX interactions are electrostatic in nature. The electron acceptor Br atom causes a polarization of the electronic cloud (electronic induction) on the valence shell of the X atom. Finally, the electrostatic forces and charge transfer play an important role not only in the stabilization of the complex, but also in the determination of the molecular geometry of equilibrium. The dispersive and polarization forces do not influence the equilibrium molecular geometry.
通过分子势能静电（MEP）、分子极化率、分子中的原子（AIM）分析和能量分解分析（EDA）的理论计算，研究了F-BrX-R相互作用的本质（其中X = F、Cl、Br、I，R = -H、-F）。对MEP的详细分析表明，仅考虑静态静电相互作用不足以解释这些相互作用的本质。X-R分子的分子极化率表明，X原子孤对电子云的变形能力在这些配合物的稳定性中起重要作用。对L(r) = -¼∇(2)ρ(r)函数的拓扑分析和原子四极矩的详细分析表明，BrX相互作用本质上是静电相互作用。电子受体Br原子导致X原子价壳层上的电子云极化（电子诱导）。最后，静电力和电荷转移不仅在配合物的稳定中起重要作用，而且在平衡分子几何形状的确定中也起重要作用。色散力和极化力不影响平衡分子几何形状。
