四[苯并]卟啉和两个氧配体配合物中二氧铬(VI)的稳定性:DFT量子化学的考虑

Q3 Chemistry European Chemical Bulletin Pub Date : 2020-11-25 DOI:10.17628/ecb.2020.9.416-419

O. Mikhailov, D. Chachkov

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引用次数: 4

摘要

基于DFT OPBE/TZVP和B3PW91/TZVP方法框架下的量子化学考虑结果，显示了铬与（NNNN）-供体大环配体-四[苯并]卟啉和两个氧代配体的杂铬配体络合物自身存在的可能性，其中铬氧化度为（+6）。给出了大环金属配合物的关键结构参数和基态多重性的数据。

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Stabilization of dioxochromium(VI) in the complex with tetra[benzo]porphyrazine and two oxo ligands: DFT quantum-chemical consideration

Based on the results of a quantum chemical consideration in the framework of DFT OPBE/TZVP and B3PW91/TZVP methods, the possibility of the self-existence of a chromium heteroligand complex with (NNNN)-donor macrocyclic ligand – tetra[benzo]porphyrazine and two oxo ligands where chromium oxidation degree is (+6), have been shown. The data on the key structural parameters and also, on multiplicity of the ground state of the given macrocyclic metal complex have also been presented.

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European Chemical Bulletin Chemistry-Chemistry (all)

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6 weeks