Analytical Chemistry, Certification and Quality Management, Kazan National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia.
Kazan Department of Joint Supercomputer Center of Russian Academy of Sciences - Branch of Federal Scientific Center "Scientific Research Institute for System Analysis of the RAS", Lobachevskii Street 2/31, 420111 Kazan, Russia.
Int J Mol Sci. 2020 Feb 22;21(4):1494. doi: 10.3390/ijms21041494.
The quantum-chemical calculation of iron, cobalt and nickel heteroligand complexes with the double deprotonated form of (NNNN)-donor atomic ligand-3,7,11,15-tetraazaporphine-and two oxo ligands has been carried out. Data on the structural and standard thermodynamic parameters, NBO analysis and multiplicity of the ground states of these complexes have been presented. The given calculation has been made by using the density functional theory (DFT) method with the OPBE/TZVP basis set. Based on the results of this calculation, the possibility of the existence of oxidation state VI for the chemical elements indicated above-unusual for iron and cobalt, and for nickel, unknown at all-has been shown.
已经对铁、钴和镍异核配合物与双去质子化形式的（NNNN）供体原子配体-3,7,11,15-四氮杂卟啉和两个氧配体的配合物进行了量子化学计算。给出了这些配合物的结构和标准热力学参数、NBO 分析和基态多重性的数据。该计算是使用密度泛函理论（DFT）方法和 OPBE/TZVP 基组进行的。基于该计算的结果，表明了上述元素存在 VI 氧化态的可能性，这对于铁和钴来说是非寻常的，而对于镍来说，则是完全未知的。
