Synthesis, structure, physicochemical characterization and theoretical evaluation of non-covalent interaction energy of a polymeric copper(II)-hydrazone complex
Articolo
Data di Pubblicazione:
2019
Citazione:
Synthesis, structure, physicochemical characterization and theoretical evaluation of non-covalent interaction energy of a polymeric copper(II)-hydrazone complex / Sadhukhan, Dipali; Manit, Monami; Bauza, Antonio; Frontera, Antonio; Garribba, Eugenio; Gomez-Garcia, Carlos J.. - In: INORGANICA CHIMICA ACTA. - ISSN 0020-1693. - 484:(2019), pp. 95-103. [10.1016/j.ica.2018.09.031]
Abstract:
One dimensional polymeric copper-hydrazone complex [Cu(H0.5L)(µ1,3-SCN)]0.5ClO4·0.5MeOHn (1) has been synthesized with Cu(ClO4)2·xH2O and N’-(1-(pyridin-2-yl)ethylidene)acetohydrazide (HL) in presence of NaSCN. The ligand and the complex have been characterized by several spectroscopic techniques (IR, UV–Vis and EPR), cyclic voltammetry and the structure of 1 has been determined by single crystal X-ray diffraction. The complex is an infinite one dimensional polymer bridged by thiocyanate. The magneto-structural correlation has been determined and the non-covalent interactions present in the molecule have been energetically evaluated by means of DFT calculations.
Tipologia CRIS:
1.1 Articolo in rivista
Keywords:
1D chain; Antiferromagnetism; Copper(II)-hydrazone complex; H-bonds; MEP analysis; π-Hole interaction; Physical and Theoretical Chemistry; Inorganic Chemistry; Materials Chemistry2506 Metals and Alloys
Elenco autori:
Sadhukhan, Dipali; Manit, Monami; Bauza, Antonio; Frontera, Antonio; Garribba, Eugenio; Gomez-Garcia, Carlos J.
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