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Copper (IV) Stabilization in Macrocyclic Complexes with 3,7,11,15-Tetraazaporphine, Its Di[benzo]- or Tetra[benzo] Derivatives and Oxide Anion: Quantum-Chemical Research.

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.

SUBMITTER: Mikhailov OV

PROVIDER: S-EPMC7412188 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature

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Copper (IV) Stabilization in Macrocyclic Complexes with 3,7,11,15-Tetraazaporphine, Its Di[benzo]- or Tetra[benzo] Derivatives and Oxide Anion: Quantum-Chemical Research.

Mikhailov Oleg V OV Chachkov Denis V DV

Materials (Basel, Switzerland) 20200715 14

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. ...[more]

PMID: 32679851

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