Abstract
Using the data of a quantum chemical modeling of molecular structures obtained by the density functional theory (DFT), the possibility of the existence of a copper macrocyclic complexes with 3,7,11,15-tetraazaaporphine, trans-di[benzo] 3,7,11,15-tetraazaaporphine or tetra[benzo] 3,7,11,15-tetraazaaporphine and oxide anion where oxidation state of copper is IV, was shown. The values of the parameters of molecular structures and NBO analysis for such complexes were presented, too.
Highlights
IntroductionN4 macrocycle and two fluoride ligands (F− ) occupying axial positions (i.e., the vertices) of this coordination polyhedron
Before [1], using a modeling by the density functional theory (DFT) method, we shown the possibility in principle to stabilize the copper(IV) oxidation state that is unusual for the given element, in a heteroligand chelate complex containing a (NNNN)-donoratomic tetradentate macrocyclic ligand–3,7,11,15-tetraazaporphine (H2 L1) located in the “equatorial” plane with
The molecular structures obtained a result of quantum-chemical calculation by this method are1.shown in Figure structures obtained as a result of quantum-chemical calculation by this(LUMO)
Summary
N4 macrocycle and two fluoride ligands (F− ) occupying axial positions (i.e., the vertices) of this coordination polyhedron As it is known, such macrocyclic ligands as porphine and its numerous derivatives, can stabilize the various oxidation degrees (states) of d-elements, low as well as high (see, for example, [2,3,4,5,6]). In this connection, it can be expected that to stabilize such high oxidation state of copper as IV, in principle, 3,7,11,15-tetraazaporphine as well as its various derivatives, in particular, trans-di[benzo]3,7,11,15-tetraazaporphine (H2 L2) and tetra[benzo]3,7,11,15-tetraazaporphine (tetra[benzo]porphyrazine, phthalocyanine) (H2 L3), may be able. Any information about such a synthesis and physicochemical characteristics of the given macrocyclic complexes is absent in the literature, but the possibility of existence of these
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