纳米配合物CCl4…Cr(AcacCl)3的结构和电子性质——基于振动谱的证据

Physics Procedia Pub Date : 2017-01-01 DOI:10.1016/j.phpro.2017.01.012

S.N. Slabzhennikov, L.A. Kuarton, O.B. Ryabchenko

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引用次数: 0

摘要

为了明确分子间相互作用对相互作用物质红外光谱的影响，在具有p-和d-极化函数的MIDI基集上，采用Hartree-Fock-Roothaan方法研究了CCl4 + Сr(АcacCl)3→CCl4…Сr(АcacCl)3过程。对分子间相互作用的几何参数、相互作用粒子之间和相互作用粒子内部的电子密度函数、正常模式的频率和强度进行了估计。在纳米配合物CCl4…Сr(АcacCl)3的形成过程中，化学键的特征发生了最显著的变化。

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Structure and Electronic Properties of Nano-complex CCl4…Cr(AcacCl)3 on Evidence Derived from Vibrational Spectroscopy

In order to specify influence of intermolecular interaction on IR spectrum of interacting species, an investigation of a process CCl₄ + Сr(АcacCl)₃ → CCl₄…Сr(АcacCl)₃ has been performed by means of Hartree–Fock–Roothaan method in MIDI basis set with p- and d- polarization functions. An estimation of intermolecular interaction in geometrical parameters, electron density function both between interacting particles and inside themselves, frequencies and intensities of normal modes has been carried out. Chemical bonds with the most significant shifts of characteristics under formation of nano-complex CCl₄…Сr(АcacCl)₃ have been noted.

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