Termodinamičko i strukturno istraživanje kompleksiranja ciklopentafenilalanina s anionima u otopini

Petters, Ivan

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master's thesis

Termodinamičko i strukturno istraživanje kompleksiranja ciklopentafenilalanina s anionima u otopini

Zagreb: University of Zagreb, Faculty of Science, 2022. urn:nbn:hr:217:702586

Petters, Ivan

University of Zagreb
Faculty of Science
Department of Chemistry

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APA 6th Edition

Petters, I. (2022). Termodinamičko i strukturno istraživanje kompleksiranja ciklopentafenilalanina s anionima u otopini (Master's thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:702586

MLA 8th Edition

Petters, Ivan. "Termodinamičko i strukturno istraživanje kompleksiranja ciklopentafenilalanina s anionima u otopini." Master's thesis, University of Zagreb, Faculty of Science, 2022. https://urn.nsk.hr/urn:nbn:hr:217:702586

Chicago 17th Edition

Harvard

Petters, I. (2022). 'Termodinamičko i strukturno istraživanje kompleksiranja ciklopentafenilalanina s anionima u otopini', Master's thesis, University of Zagreb, Faculty of Science, accessed 29 December 2024, https://urn.nsk.hr/urn:nbn:hr:217:702586

Vancouver

Petters I. Termodinamičko i strukturno istraživanje kompleksiranja ciklopentafenilalanina s anionima u otopini [Master's thesis]. Zagreb: University of Zagreb, Faculty of Science; 2022 [cited 2024 December 29] Available at: https://urn.nsk.hr/urn:nbn:hr:217:702586

IEEE

I. Petters, "Termodinamičko i strukturno istraživanje kompleksiranja ciklopentafenilalanina s anionima u otopini", Master's thesis, University of Zagreb, Faculty of Science, Zagreb, 2022. Available at: https://urn.nsk.hr/urn:nbn:hr:217:702586

Cite this item: https://urn.nsk.hr/urn:nbn:hr:217:702586

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Title	Termodinamičko i strukturno istraživanje kompleksiranja ciklopentafenilalanina s anionima u otopini
Title (english)	Thermodynamic and structural studies on the complexation of cyclopentaphenylalanine with anions in solution
Author	Ivan Petters
Mentor	Gordan Horvat (mentor)
Committee member	Gordan Horvat (predsjednik povjerenstva)
Committee member	Aleksandra Maršavelski (član povjerenstva)
Committee member	Vladimir Stilinović (član povjerenstva)
Committee member	Tomislav Jednačak (član povjerenstva)
Granter	University of Zagreb Faculty of Science (Department of Chemistry) Zagreb
Defense date and country	2022-07-14, Croatia
Scientific / art field, discipline and subdiscipline	NATURAL SCIENCES Chemistry
Abstract	U okviru ovog rada istražen je kompleksacijski afinitet ciklopentafenilala (L) s halogenidnim, tiocijanatnim i oksoanionima u acetonitrilu, metanolu i dimetil-sulfoksidu. Konstante stabilnosti navedenih kompleksa određene su fluorimetrijskim, spektrofotometrijskim, 1H NMR i mikrokalorimetrijskim titracijama. Za detaljan uvid u strukture nastalih kompleksa receptor-anion te veznog mjesta liganda korištena je računalna metoda klasične molekulske dinamike (MD). U acetonitrilu su provedene i titracije spektroskopijom cirkularnog dikroizma (CD). CD spektri kompleksa određeni su i računski iz struktura dobivenih MD simulacijama i kvalitativno slažu s eksperimentom. Rezultati 1H NMR titracija i MD simulacija ukazuju na to da se koordinacija aniona odvija preko amidnih protona ciklopeptida. Stehiometrija skoro svih nastalih kompleksa je 1:1 (receptor:anion) s iznimkom dihidrogen fosfata gdje je u acetonitrilu uočeno vezanje dimera dihidrogen fosfata. Afinitet ciklopeptidnog receptora koreliran je sa strukturom anionske koordinacijske sfere te sa solvatacijskim svojstvima promatranih otapala.
Abstract (english)	For the purpose of this thesis, the complexation affinities of cyclopentaphenylalanine (L) towards halide, thiocyanate and oxoanions in acetonitrile, methanol and dimethylsulfoxide were investigated. The binding affinities of mentioned complexes were determined by means of fluorimetric, spectrophotometric, 1H NMR and microcalorimetric titrations. For a detailed structural overview of receptor-anion complexes, as well as the anion binding site of ligand L, classical molecular dynamics (MD) simulations were performed. Circular dichroism (CD) titrations were carried out in acetonitrile. The CD spectra were also calculated from the structures obtained by MD simulations and were qualitatively in agreement with the experiment. The results of 1H NMR and MD studies indicated that the bound anions were coordinated by the amide groups of cyclopeptide. The stoichiometry of almost all complexes was 1:1 (receptor:anion), with the exception of dihydrogen phosphate where the binding of dihydrogen phosphate dimer was observed in acetonitrile. The affinity of the cyclopeptide receptor was correlated with the structure of anion coordination sphere as well as with the solvation properties of the examined solvents.
Keywords
Keywords (english)
Language	croatian
URN:NBN	urn:nbn:hr:217:702586
Project	Number: IP-2019-04-9560 Title: Koordinacijske reakcije makrocikličkih liganada u otopini Title: Coordination Reactions of Macrocyclic Ligands in Solution Acronym: MacroSol Leader: Vladislav Tomišić 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	Open access
Terms of use
Repository	Repository of the Faculty of Science
Created on	2022-09-28 10:07:44