Abstract

The molecular structures of (6666) macrotetracyclic (M(IV) chelates (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu) with the (NNNN)-donor ligand porphyrazine and the oxo ligand have been calculated by the DFT OPBE/TZVP method. Selected bond lengths and bond and nonbonded angles in the complexes have been reported. The standard enthalpies, entropies, and Gibbs energies of formation of these compounds have been calculated. All these complexes have a structure of a distorted tetragonal pyramid, where the complex-forming M(IV) atom is located above the base formed by the donor nitrogen atoms. It has been demonstrated that all six-membered metal chelate rings in each of these structures are identical to each other both in the sum of their bond angles and in their set, although none of them is flat. The images of the molecular structures of some of these coordination compounds are presented.

中文翻译：

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卟啉和含氧阴离子杂配体3 d M（IV）配合物分子结构的密度泛函理论建模

摘要

通过（NNNN）-给体配体卟啉和氧代配体计算了（6666）大四环（M（IV）螯合物（M = Ti，V，Cr，Mn，Fe，Co，Ni，Cu）的分子结构DFT OPBE / TZVP方法，已报道了配合物中选择的键长，键和非键角，计算了这些化合物形成的标准焓，熵和吉布斯能，所有这些配合物均具有扭曲的四方结构金字塔，其中形成配合物的M（IV）原子位于施主氮原子形成的碱基之上，已证明在这些结构中的每一个中所有的六元金属螯合环在总和上彼此相同虽然它们都不平坦，但它们的结合角和结合角度都没有变化。给出了其中一些配位化合物的分子结构图。