Structural and computational study of supramolecular motifs in coordination compounds of copper(II) with pyridineoximes

U sklopu ovog rada pripravljeni su spojevi bakrovih(II) halogenida s derivatima piridinoksima (piridin-4-ilaldoksim (4-oxpy), metil-piridin-4-ilketoksim (4-meoxpy), piridin3-ilaldoksim (3-oxpy), metil-piridin-3-ilketoksim (3-meoxpy)). Priređeno je osam novih kompleksnih spojeva ([CuBr2(4-oxpy)2]n, [CuBr2(4-meoxpy)2]n, [CuBr2(3-oxpy)2]n, [CuBr2(3- meoxpy)2]n, ([CuCl2(4-oxpy)2]n, [CuCl2(4-meoxpy)2]n, [CuCl2(3-oxpy)2]n, [CuCl2(3- meoxpy)2]n) klasičnom otopinskom sintezom i metodom nadslojavanja. Spojevi su okarakterizirani spektroskopskim metodama (IR) te difrakcijom rendgenskih zraka u polikristalnom uzorku. Bromidnim derivatima određena je molekulska i kristalna struktura metodom difrakcije rendgenskog zračenja u jediničnom kristalu. Međumolekulske interakcije objašnjene su na temelju izračunatih vrijednosti elektrostatskog potencijala za moguće akceptore i donore vodikovih veza. Jednodimenzijski polimerni lanci modelirani su teorijom funkcionala gustoće (DFT metodom) uz korištenje periodičnih graničnih uvjeta. Nastali motivi međumolekulskih interakcija uspoređeni su s onima dobivenim pretraživanjem kristalografske baze podataka CSD.As a part of this work a series of compounds has been synthesised made of copper(II) halides and pyridineoxime derivates(pyridin-4-ilaldoxime (4-oxpy), methyl-pyridin-4-ilketoxime (4- meoxpy), pyridin-3-ilaldoxime (3-oxpy), methyl-pyridin-3-ilketoxime (3-meoxpy)). Eight new complexes have been synthesised ([CuBr2(4-oxpy)2]n, [CuBr2(4-meoxpy)2]n, [CuBr2(3- oxpy)2]n, [CuBr2(3-meoxpy)2]n, ([CuCl2(4-oxpy)2]n, [CuCl2(4-meoxpy)2]n, [CuCl2(3-oxpy)2]n, [CuCl2(3-meoxpy)2]n) via solution synthesis and by layering method. The compounds were characterised by spectroscopic means (IR) and X-ray diffraction on polycristalline sample. Molecular and crystal structure of bromide derivates was determined by X-ray diffraction method in a single crystal. Intermolecular interactions were explained on the basis of calculated electrostatic potential values for possible acceptors and donors of hydrogen bonds. One-dimensional polymer chains were modeled by density functional theory (DFT method) using periodic boundary conditions. The resulting motifs of intermolecular interactions were compared with those obtained by searching the CSD crystallographic database