Affiliation:
1. Kazan National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia
2. 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” Lobachevski Street 2/31, 420111 Kazan, Russia
Abstract
Based on the results of a quantum chemical calculation using the DFT method in the OPBE/TZVP and B3PW91/TZVP, the possibility of the existence of a copper heteroligand complex with trans-di[benzo]derivative of 3,7,11,15-tetraazaporphine (trans-di[benzo]porphyrazine) and two oxygen (O[Formula: see text] ions that is still unknown for this element was shown. In addition, the data on the structural parameters, the multiplicity of the ground state, NBO analysis and standard thermodynamic parameters of formation (standard enthalpy [Formula: see text], entropy [Formula: see text] and Gibbs’s energy [Formula: see text] for this complex are presented.
Publisher
World Scientific Pub Co Pte Ltd
Cited by
2 articles.
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