DFT Quantum-chemical prediction of molecular structure of iron(VI) macrocyclic complex with phthalocyanine and two oxo ligands

被引：1

作者：

Chachkov, Denis, V ^{[1
]}

Mikhailov, Oleg, V ^{[2
]}

机构：

[1] Russian Acad Sci, Sci Res Inst Syst Anal, Fed Sci Ctr, Kazan Dept Joint Supercomp Ctr, Lobachevski St 2-31, Kazan 420111, Russia

[2] Kazan Natl Res Technol Univ, K Marx St 68, Kazan 420015, Russia

来源：

JOURNAL OF PORPHYRINS AND PHTHALOCYANINES | 2022年 / 26卷 / 05期

关键词：

Iron(VI) phthalocyanine; oxo ligand; structural parameters; NBO analysis; thermodynamic parameters; DFT method; GENERALIZED GRADIENT APPROXIMATION; GAUSSIAN-BASIS SETS; ATOMS LI; EXCHANGE; MOSSBAUER; ENERGY; STATES;

D O I：

10.1142/S1088424622500274

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The possibility of the existence of the unknown iron complex containing phthalocyanine and two oxygen atoms in the inner coordination sphere was predicted using DFT quantum chemical calculation (OPBE/TZVP and B3PW91/TZVP levels). The structural parameters, the ground state multiplicity, the NBO analysis results, and the standard thermodynamic parameters for complex formation (standard enthalpy Delta H-f,298(0), entropy S-f,298(0) and Gibbs's energy Delta G(f,298)(0)) are represented.

引用

页码：367 / 375

页数：9

共 35 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].