Synthesis and Structure of the New Binuclear Complex Based on the o-Xylylenediamine-Supported Salen-Type Ligand with o-Vanillin Moieties

2026/07/01 by И.Д. Шутилов, I. D. Shutilov, P. A. Volodin +7
Chemistry · Materials Science · #Chemical Thermodynamics and Molecular Structure #Crystal structures of chemical compounds #Thermal and Kinetic Analysis

paper · doi:10.1134/s0022476626070188

crossref issued 2026/07/01 · crossref published 2026/07/01 · crossref published-print 2026/07/01 · openalex publication_date 2026/07/01 · crossref published-online 2026/07/30 · crossref created 2026/07/30 · openalex created_date 2026/07/31 · crossref deposited 2026/07/31 · crossref indexed 2026/07/31 · openalex updated_date 2026/08/01

Abstract

A new binuclear \Mn₂^III\ complex is synthesized. It is based on the salen-type ligand - an o-xylylenediamine derivative containing o-vanillin coordinating fragments. The structure of the obtained complex is analyzed by single crystal and powder X-ray diffraction, IR spectroscopy, mass spectrometry, and thermal gravimetric-differential scanning calorimetry. The band gap energy and localization of frontier orbitals are determined by quantum chemical calculations (DFT).

Citations

• Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• OLEX2: a complete structure solution, refinement and analysis program
• Density-functional thermochemistry. III. The role of exact exchange
• DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science