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master's thesis
Supramolekulski motivi u kristalnim strukturama kadmijevih(II) kompleksa s odabranim oksimima - od strukture do elastičnih svojstava
Zagreb: University of Zagreb, Faculty of Science, 2017. urn:nbn:hr:217:355468
Barbarić, Vedran
University of Zagreb
Faculty of Science
Department of Chemistry

Institutional repository: Repository of the Faculty of Science

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Barbarić, V. (2017). Supramolekulski motivi u kristalnim strukturama kadmijevih(II) kompleksa s odabranim oksimima - od strukture do elastičnih svojstava (Master's thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:355468

Barbarić, Vedran. "Supramolekulski motivi u kristalnim strukturama kadmijevih(II) kompleksa s odabranim oksimima - od strukture do elastičnih svojstava." Master's thesis, University of Zagreb, Faculty of Science, 2017. https://urn.nsk.hr/urn:nbn:hr:217:355468

Barbarić, Vedran. "Supramolekulski motivi u kristalnim strukturama kadmijevih(II) kompleksa s odabranim oksimima - od strukture do elastičnih svojstava." Master's thesis, University of Zagreb, Faculty of Science, 2017. https://urn.nsk.hr/urn:nbn:hr:217:355468

Barbarić, V. (2017). 'Supramolekulski motivi u kristalnim strukturama kadmijevih(II) kompleksa s odabranim oksimima - od strukture do elastičnih svojstava', Master's thesis, University of Zagreb, Faculty of Science, accessed 20 November 2024, https://urn.nsk.hr/urn:nbn:hr:217:355468

Barbarić V. Supramolekulski motivi u kristalnim strukturama kadmijevih(II) kompleksa s odabranim oksimima - od strukture do elastičnih svojstava [Master's thesis]. Zagreb: University of Zagreb, Faculty of Science; 2017 [cited 2024 November 20] Available at: https://urn.nsk.hr/urn:nbn:hr:217:355468

V. Barbarić, "Supramolekulski motivi u kristalnim strukturama kadmijevih(II) kompleksa s odabranim oksimima - od strukture do elastičnih svojstava", Master's thesis, University of Zagreb, Faculty of Science, Zagreb, 2017. Available at: https://urn.nsk.hr/urn:nbn:hr:217:355468

Metadata
TitleSupramolekulski motivi u kristalnim strukturama kadmijevih(II) kompleksa s odabranim oksimima - od strukture do elastičnih svojstava
Title (english)Supramolecular motifs in crystal structures of cadmium(II) complexes with selected oxymes - from structure to elastic properties
AuthorVedran Barbarić
MentorMarijana Đaković (mentor)
MentorZlatko Mihalić (mentor)
Committee memberMarijana Đaković (predsjednik povjerenstva)
Committee memberIvan Kodrin (član povjerenstva)
Committee memberTajana Preočanin (član povjerenstva)
Committee memberIva Juranović Cindrić (član povjerenstva)
Committee memberŽeljka Soldin (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Chemistry)
Zagreb
Defense date and country2017-02-28, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Abstract
U sklopu ovog rada pripravljeni su spojevi kadmijevih(II) halogenida s derivatima 4-piridilaldoksima (4-piridilaldoksim; 4-Hoxpy, metil-4-piridilketoksim; 4-Meoxpy, amino-4-piridilketoksim; 4-NH2oxpy). Priređeno je devet novih kompleksnih spojeva ([CdI2(4-Hoxpy)2]n, [CdI2(4-Meoxpy)2]n, [CdI2(4-NH2oxpy)2]n, [CdBr2(4-Hoxpy)2]n, [CdBr2(4-Meoxpy)2]n, [CdBr2(4-NH2oxpy)2]n, [CdCl2(4-Hoxpy)2]n, [CdCl2(4-Meoxpy)2]n, [CdCl2(4-NH2oxpy)2]n) klasičnom otopinskom i mehanokemijskom sintezom. Svi spojevi okarakterizirani su spektroskopskim (IR) i termičkim metodama (TG i DSC) te difrakcijom rendgenskih zraka u polikristalnom uzorku. Za pet spojeva određena je molekulska i kristalna struktura rendgenskom strukturnom analizom. Kako bi se objasnilo povezivanje susjednih molekula uz ostvarivanje određenih supramolekulskih motiva u kristalnoj strukturi za svaki spoj izračunate su vrijednosti elektrostatskog potencijala za potencijalne donore i akceptore u vodikovim vezama. Korištena je DFT metoda pri čemu su koordinacijski polimeri modelirani pomoću periodičnih graničnih uvjeta. Nova, predložena metoda računanja mapa elektrostatskog potencijala ispitana je na sintetiziranim spojevima te može pomoći pri predviđanju nastajanja najvjerojatnijih supramolekulskih sintona. Ispitana su mehanička svojstva dobivenih kristala pri čemu se pokazalo kako [CdBr2(4-Hoxpy)2]n pokazuje elastična svojstva.
Abstract (english)
Within this thesis nine complexes of cadmium(II) with halide and 4-pyridylaldoxime derivatives (4-pyridylaldoxime; 4-Hoxpy, methyl-4-pyridylketoxime; 4-Meoxpy, amino-4-pyridylketoxime; 4-NH2oxpy) were prepared. The complexes ([CdI2(4-Hoxpy)2]n, [CdI2(4-Meoxpy)2]n, [CdI2(4-NH2oxpy)2]n, [CdBr2(4-Hoxpy)2]n, [CdBr2(4-Meoxpy)2]n, [CdBr2(4-NH2oxpy)2]n, [CdCl2(4-Hoxpy)2]n, [CdCl2(4-Meoxpy)2]n, [CdCl2(4-NH2oxpy)2]n) were prepared by classical solution as well as mechanochemical synthesis. The complexes were characterized by means of spectroscopic (IR) and thermal methods (TG/DTA) as well as by diffraction of X-rays on polycrystalline samples. For five complexes molecular and crystal structure were determined by diffraction of X-rays on single crystals. To provide an explanation on how the neighbouring molecules mutually link via particular supramolecular motifs in the crystal structure, molecular electrostatic potentials (on potential hydrogen bond donor and acceptor sites) were calculated by means of DFT studies on coordination polymers modelled with periodic boundary conditions. A new procedure for calculations of molecular electrostatic potential maps was developed and tested on the synthetized compounds. It can be used as a complementary prediction tool to estimate the most probable supramolecular synthons. Mechanical properties of the obtained crystals were assessed and only [CdBr2(4-Hoxpy)2]n was found as a good candidate for elastically bending.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:217:355468
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: 2019-03-01
Terms of useLicence In copyright icon
Created on2017-03-10 12:07:20