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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 [Cu 2 FeCl 2 ( Pesta ) 4 ][FeCl 4 ]
Author(s) -
Slyvka Yurii,
Kinzhybalo Vasyl,
Shyyka Olga,
Mys'kiv Marian
Publication year - 2021
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229621004198
Subject(s) - chemistry , amine gas treating , ligand (biochemistry) , crystallography , cationic polymerization , sulfanyl , ion , chloride , copper , medicinal chemistry , stereochemistry , polymer chemistry , organic chemistry , biochemistry , receptor
Copper(I) π‐coordination compounds with allyl derivatives of azoles are an interesting subject of current research, but Cu I 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 Cu I /Fe II π‐complex di‐μ 2 ‐chlorido‐1:2κ 2 Cl ;2:3κ 2 Cl ‐tetrakis[μ 2 ‐5‐(prop‐2‐en‐1‐ylsulfanyl)‐1,3,4‐thiadiazol‐2‐amine]‐1:2κ 2 N 4 : N 3 ;1(η 2 ),κ N 4 :2κ N 3 ;2:3κ 2 N 3 : N 4 ;2κ N 3 :3(η 2 ),κ N 4 ‐dicopper(I)iron(II) tetrachloridoferrate(II), [Cu 2 FeCl 2 (C 5 H 7 N 3 S 2 ) 4 ][FeCl 4 ] ( 1 ). The structure of the 5‐[(prop‐2‐en‐1‐yl)sulfanyl]‐1,3,4‐thiadiazol‐2‐amine ( Pesta , C 5 H 7 N 3 S 2 ) ligand is also presented. The cationic substructure in 1 consists of one Fe II and two Cu I 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 [FeCl 4 ] 2− ions. π‐Coordination of the Pesta allyl group to the Cu I ions prevents agglomeration of the inorganic Cu–Cl–Fe–Cl–Cu part into infinate chains. An energy framework computational analysis was performed for Pesta .