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master's thesis
Strukturno i računalno istraživanje supramolekulskih motiva u koordinacijskim spojevima bakra(II) s piridinoksimima
Zagreb: University of Zagreb, Faculty of Science, 2022. urn:nbn:hr:217:094994
Tomić, Marko
University of Zagreb
Faculty of Science
Department of Chemistry

Institutional repository: Repository of the Faculty of Science

Cite this document

Tomić, M. (2022). Strukturno i računalno istraživanje supramolekulskih motiva u koordinacijskim spojevima bakra(II) s piridinoksimima (Master's thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:094994

Tomić, Marko. "Strukturno i računalno istraživanje supramolekulskih motiva u koordinacijskim spojevima bakra(II) s piridinoksimima." Master's thesis, University of Zagreb, Faculty of Science, 2022. https://urn.nsk.hr/urn:nbn:hr:217:094994

Tomić, Marko. "Strukturno i računalno istraživanje supramolekulskih motiva u koordinacijskim spojevima bakra(II) s piridinoksimima." Master's thesis, University of Zagreb, Faculty of Science, 2022. https://urn.nsk.hr/urn:nbn:hr:217:094994

Tomić, M. (2022). 'Strukturno i računalno istraživanje supramolekulskih motiva u koordinacijskim spojevima bakra(II) s piridinoksimima', Master's thesis, University of Zagreb, Faculty of Science, accessed 21 December 2024, https://urn.nsk.hr/urn:nbn:hr:217:094994

Tomić M. Strukturno i računalno istraživanje supramolekulskih motiva u koordinacijskim spojevima bakra(II) s piridinoksimima [Master's thesis]. Zagreb: University of Zagreb, Faculty of Science; 2022 [cited 2024 December 21] Available at: https://urn.nsk.hr/urn:nbn:hr:217:094994

M. Tomić, "Strukturno i računalno istraživanje supramolekulskih motiva u koordinacijskim spojevima bakra(II) s piridinoksimima", Master's thesis, University of Zagreb, Faculty of Science, Zagreb, 2022. Available at: https://urn.nsk.hr/urn:nbn:hr:217:094994

Metadata
TitleStrukturno i računalno istraživanje supramolekulskih motiva u koordinacijskim spojevima bakra(II) s piridinoksimima
Title (english)Structural and computational study of supramolecular motifs in coordination compounds of copper(II) with pyridineoximes
AuthorMarko Tomić
MentorMarijana Đaković (mentor)
MentorIvan Kodrin (mentor)
Committee memberIvan Kodrin (predsjednik povjerenstva)
Committee memberŽeljka Soldin (član povjerenstva)
Committee memberIva Juranović Cindrić (član povjerenstva)
Committee memberVesna Petrović Peroković (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Chemistry)
Zagreb
Defense date and country2022-09-30, 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
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:217:094994
ProjectNumber: 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 programmeTitle: 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 resourceText
File originBorn digital
Access conditionsOpen access
Embargo expiration date: 2024-09-30
Terms of useLicence In copyright icon
Created on2022-11-04 08:58:19