Synthesis, structure and computational study of 5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (Pesta) and its heterometallic π , σ -complex [Cu2FeCl2(Pesta)4][FeCl4]

Copper(I) π -coordination compounds with allyl derivatives of azoles are an interesting subject of current research, but CuI π -complexes with other transition-metal ions incorporated in the structure have been virtually uninvestigated. The present work is directed toward the synthesis and structural characterization of the novel heterometallic CuI/FeII π -complex di- μ 2-chlorido-1:2 κ 2Cl;2:3 κ 2Cl-tetrakis[ μ 2-5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine]-1:2 κ 2N4:N3;1( η 2), κ N4:2 κ N3;2:3 κ 2N3:N4;2 κ N3:3( η 2), κ N4-dicopper(I)iron(II) tetrachloridoferrate(II), [Cu2FeCl2(C5H7N3S2)4][FeCl4] (1). The structure of the 5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (Pesta, C5H7N3S2) ligand is also presented. The cationic substructure in 1 consists of one FeII and two CuI ions bridged by two chloride ions along with two σ , σ - and two π , σ -coordinated ligands, whereas the anionic part is built of isolated tetrahedral [FeCl4]2 − ions. π -Coordination of the Pesta allyl group to the CuI ions prevents agglomeration of the inorganic Cu – Cl – Fe – Cl – Cu part into infinate chains. An energy framework computational analysis was performed for Pesta.

Source: Acta Crystallographica Section C - April 27, 2021 Category: Chemistry Authors: Slyvka, Y. Kinzhybalo, V. Shyyka, O. Mys'kiv, M. Tags: copper(I) η 2-interaction heterometallic 1,3,4-thiadiazole allyl derivative energy framework computational chemistry crystal structure research papers Source Type: research