Synthesis and Electrochemical Studies of Novel Isothiocyanato Macrocyclic Mn(III) Complexes: Experimental and Theoretical Studies
| Autor: | Deepak Kumar Das, Vinod Kumar Vashistha, Anuj Kumar, V. K. Kundi |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
chemistry.chemical_classification
Materials science Materials Science (miscellaneous) Electronic structure 010402 general chemistry 010403 inorganic & nuclear chemistry 01 natural sciences Magnetic susceptibility 0104 chemical sciences Catalysis Coordination complex Inorganic Chemistry chemistry.chemical_compound Crystallography chemistry Oxidation state Absorption band Physical and Theoretical Chemistry Derivative (chemistry) Basis set |
| Zdroj: | Russian Journal of Inorganic Chemistry. 66:61-67 |
| ISSN: | 1531-8613 0036-0236 |
| Popis: | The coordination chemistry of macrocyclic complexes are of considerable interest because of their various applications in bioinorganic systems, catalysis and analytical practices. Herein, we synthesized Mn(III) macrocyclic complex, MnN4-complex, and its isothiocyanato derivative MnN5-complex. These complexes were characterized by elemental, FT-IR, UV-Vis and Mass spectroscopic techniques and also by magnetic susceptibility measurements. The results of UV-vis spectral studies suggested that the intense absorption band in the 520–570 nm range is due to the intermolecular charge transfer transition which is associated with Mn–NCS bond in MnN5-complex. The electrochemical investigation indicated the stabilization of unusual oxidation state and modification of electronic structure of Mn central atom through SCN− coordination at fifth position of MnN4-complex. Further, geometric optimization of two complexes was also carried out by DFT calculations using B3LYP/6-31G* basis set. It was suggested that axial coordination of Cl is in interior of N4 cavity whereas NCS is at exterior. |
| Databáze: | OpenAIRE |
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