Kompleksiranje metalnih kationa s polipiridinskim makrocikličkim sustavima

master's thesis

• Title (english): Complexation of metal cations with polypyridine macrocyclic compounds
• Author: Rebecca Mađarić
• Mentor: Ines Despotović (mentor)
• Committee member: Tomica Hrenar (predsjednik povjerenstva)
• Committee member: Ivan Kodrin (član povjerenstva)
• Committee member: Željka Soldin (član povjerenstva)
• Committee member: Gordan Horvat (član povjerenstva)
• Granter: University of Zagreb; Faculty of Science; (Department of Chemistry); Zagreb
• Defense date and country: 2022-09-27, Croatia
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Chemistry

Abstract

Makrociklički ligandi posjeduju svojstvo selektivnog vezanja metalnih kationa što ih čini
potencijalno korisnim u mnogim područjima (transport iona, priprava kemijskih senzora,
mimikrija metaloenzima i kataliza). Posebnu paţnju privlače strukture s piridinskom
podjedinicom kao graĎevnim elementom. U ovom diplomskom radu istraţeno je
kompleksiranje kationa alkalijskih i zemnoalkalijskih metala s polipiridinskim
makrocikličkim sustavima korištenjem računalne kvantno-kemijske DFT metode.
Optimizirane su strukture makrocikličkih liganada i njihovih kompleksa te odreĎeni
termodinamički parametri kompleksiranja u plinovitoj fazi i otapalu acetonitrila. Na taj način
dan je uvid u selektivnost navedenih spojeva prema ispitivanim kationima. Korištenjem
QTAIM metode procijenjena je priroda i jačina novonastalih koordinacijskih veza u
molekulama kompleksa. Ispitivani makrociklički sustavi izrazito su efikasni i vrlo
selektirajući ligandi.

Abstract (english)

Macrocyclic ligands have the property of selectively binding metal cations, which makes
them potentially useful in many areas (ion transport, chemical sensor fabrication,
metalloenzyme mimicry, and catalysis). Structures with a pyridine subunit as a building block
attract particular attention. In this work, the complexation of alkali and alkaline earth metal
cations with macrocyclic polypyridine systems was studied using the computational DFT
method. The structures of the macrocyclic ligands and their complexes were optimized and
the thermodynamic parameters of the complexation in the gas phase and in the solvent
acetonitrile were determined. In this way, an insight into the selectivity of the mentioned
compounds with respect to the examined cations was provided. The QTAIM method was used
to evaluate the nature and strength of the newly formed coordination bonds in the molecules
of the complex. Studied macrocyclic systems are extremely efficient and highly selective
ligands

• Keywords: DFT; kompleks; kompleksiranje u otapalu; kompleksiranje u plinskoj fazi; makrociklički polipiridinski ligand; metalni kation; QTAIM
• Keywords (english): complex; complexation in the gas phase; complexation in the solvent; DFT; macrocyclic polypiridine ligands; metal cations; QTAIM
• Language: croatian
• URN:NBN: urn:nbn:hr:217:659160
• 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: 2024-09-27
• Created on: 2022-10-21 09:45:18