prikaz prve stranice dokumenta Termodinamičko i strukturno istraživanje kompleksiranja ciklopentafenilalanina s anionima u otopini
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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

Institutional repository: Repository of the Faculty of Science

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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

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

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

Petters, I. (2022). 'Termodinamičko i strukturno istraživanje kompleksiranja ciklopentafenilalanina s anionima u otopini', Master's thesis, University of Zagreb, Faculty of Science, accessed 25 November 2024, https://urn.nsk.hr/urn:nbn:hr:217:702586

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 November 25] Available at: https://urn.nsk.hr/urn:nbn:hr:217:702586

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

Metadata
TitleTermodinamičko i strukturno istraživanje kompleksiranja ciklopentafenilalanina s anionima u otopini
Title (english)Thermodynamic and structural studies on the complexation of cyclopentaphenylalanine with anions in solution
AuthorIvan Petters
MentorGordan Horvat (mentor)
Committee memberGordan Horvat (predsjednik povjerenstva)
Committee memberAleksandra Maršavelski (član povjerenstva)
Committee memberVladimir Stilinović (član povjerenstva)
Committee memberTomislav Jednačak (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Chemistry)
Zagreb
Defense date and country2022-07-14, 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)
Languagecroatian
URN:NBNurn:nbn:hr:217:702586
ProjectNumber: 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 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
Terms of useLicence In copyright icon
Created on2022-09-28 10:07:44