Strukturno i računalno istraživanje supramolekulskih motiva u koordinacijskim spojevima bakra(II) s piridinoksimima

master's thesis

• Title (english): Structural and computational study of supramolecular motifs in coordination compounds of copper(II) with pyridineoximes
• Author: Marko Tomić
• Mentor: Marijana Đaković (mentor)
• Mentor: Ivan Kodrin (mentor)
• Committee member: Ivan Kodrin (predsjednik povjerenstva)
• Committee member: Željka Soldin (član povjerenstva)
• Committee member: Iva Juranović Cindrić (član povjerenstva)
• Committee member: Vesna Petrović Peroković (član povjerenstva)
• Granter: University of Zagreb; Faculty of Science; (Department of Chemistry); Zagreb
• Defense date and country: 2022-09-30, Croatia
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Chemistry

Abstract

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.

Abstract (english)

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.

• Keywords: bakar (II); elektrostatski potencijal; koordinacijski polimeri; molekularno modeliranje; oksimi; vodikova veza
• Keywords (english): coordination polymers; copper (II); electrostatic potential; hydrogen bonding; molecular modeling; oximes
• Language: croatian
• URN:NBN: urn:nbn:hr:217:094994
• Project: Number: IP-2019-04-1242; Title: Od oblika do funkcije: Fleksibilni kristalni materijali s kontroliranim mehaničkim odzivom; Title: From form to function: Mechanically flexible crystalline materials with controllable responses; Acronym: FlexibleCrystals; Leader: Marijana Đaković; Jurisdiction: Croatia; Funder: HRZZ; Funding stream: IP
• Study programme: Title: Graduate university studies in chemistry; specializations in: Research programme; Course: Research programme; Study programme type: university; Study level: graduate; Academic / professional title: magistar/magistra kemije (magistar/magistra kemije)
• Type of resource: Text
• File origin: Born digital
• Access conditions: Embargoed access; Embargo expiration date: 2024-09-30
• Created on: 2022-11-04 08:58:19