Open AccessSYNTHESIS, CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND QUANTUM CHEMICAL CALCULATIONS OF [Cu2(C6H9N3S)2(ClO4)2] π-COMPLEX WITH 2-ALLYLAMINO-5-METHYL-1,3,4-THIADIAZOLE
Author(s) -
Yu. I. Slyvka,
Evgeny Goreshnik,
Nazariy T. Pokhodylo,
М. G. Mys’kiv
Publication year - 2021
Publication title -
vìsnik odesʹkogo nacìonalʹnogo unìversitetu. hìmìâ
Language(s) - English
Resource type - Journals
eISSN - 2414-5963
pISSN - 2304-0947
DOI - 10.18524/2304-0947.2021.1(77).226133
Subject(s) - crystal structure , crystallography , molecule , allylic rearrangement , chemistry , copper , ligand (biochemistry) , ion , electrochemistry , quantum chemical , diffraction , crystal (programming language) , physics , organic chemistry , electrode , biochemistry , receptor , catalysis , programming language , computer science , optics
This work is focused on the synthesis and structure characterization of the novel Cu(I) π-complex [Cu2(Thiaz1)2(ClO4)2] (1) with 2-allylamino-5-methyl-1,3,4-thiadiazole (Thiaz1) ligand. The crystals of the compound were obtained by means of the alternating-current electrochemical technique and studied using single crystal X-ray diffraction. The crystal structure of the complex 1 is constructed from the centrosymmetric dimers, in which two copper(I) ions are coordinated by two Thiaz1 molecules through thiadiazole N atoms and allylic C=C bond. Energy framework computational analysis for structure 1 has been performed.