Postojanost odabranih supramolekulskih motiva u kristalnim strukturama metalo-organskih spojeva

doctoral thesis

• Title (english): The robustness of selected supramolecular motifs in metal-organic crystal structures
• Author: Mladen Borovina
• Mentor: Marijana Đaković (mentor)
• Committee member: Zlatko Mihalić (predsjednik povjerenstva)
• Committee member: Dubravka Matković-Čalogović (član povjerenstva)
• Committee member: Krešimir Molčanov (član povjerenstva)
• Granter: University of Zagreb; Faculty of Science; (Department of Chemistry); Zagreb
• Defense date and country: 2018-12-14, Croatia
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Chemistry
• Universal decimal classification (UDC): 54 - Chemistry. Crystallography. Mineralogy

Abstract

Metalo-organski sustavi predstavlju zanimljivo područje istraživanja zbog raznih fizikalnih i
kemijskih svojstava koje je moguće ostvariti uvođenjem metalnog centra, a koja su teško
ostvariva u organskim sustavima. Uvođenje metalnog centra također rezultira većom
kompleksnošću sustava te su iz stanovišta kristalnog inženjerstva metalo-organski sustavi
slabije izučeni od organskih. Postavlja se pitanje koliko je prilikom razvoja strategija za
supramolekulsku sintezu u metalo-organskim sustavima moguće osloniti se na veliko
empirijsko znanje stečeno za organske sustave.
Cilj ovog istraživanja je izučavanje postojanosti izabranih supramolekulskih sintona u metaloorganskim
sustavima. U tu svrhu priređeni su ß -diketonatni koordinacijski spojevi s ligandima
koji sadrže laktamske i amidne funkcionalne skupine za izučavanje postojanosti
supramolekulskih sintona ostvarenih vodikovim vezama te halogene elemente za izučavanje
postojanosti halogen···halogen interakcija tipa-II. Računi molekulskih elektrostatskih
potencijala provedeni su na optimiziranim geometrijama priređenih spojeva kako bi se dobilo
bolje razumijevanje čimbenika koji utječu na postojanost izabranih supramolekulskih sintona
te ishod supramolekulske sinteze.

Abstract (english)

Metal-organic systems offer a variety of physical and chemical properties which are not easily
accessable in purely organic systems. Unfortunately, within the context of crystal engineering
the metal-organic systems have not received the same attention as their organic counterparts,
and the reason for this lies in their inherently greater degree of structural complexity compared
to many metal-free systems. The question whether it is possible to rely on the vast amount of
knowledge obtained in the organic setting to develop supramolecular synthesis strategies for
the metal-organic setting arises.
The main aim of this research is to determine the robustness of selected supramolecular
synthons in the metal-organic setting. ß -diketonato coordination compounds were prepared
with ligands that contain lactam and amide functional groups to study the robustness of
hydrogen-bond synthons and halogen atoms to study the robustness of type-II
halogen···halogen interactions. Molecular electrostatic potentials were calculated on optimized
geometries of the prepared compounds to gain a better understanding of the factors that
influence synthon robustness and supramolecular synthesis outcomes.

• Keywords: ß -diketonatni koordinacijski spojevi; halogenske veze; kristalni inženjering; molekulski elektrostatski potencijali; supramolekulski sintoni; vodikove veze
• Keywords (english): ß -diketonato coordination compounds; crystal engineering; halogen bonds; hydrogen bonds; molecular electrostatic potentials; supramolecular synthon
• Language: croatian
• URN:NBN: urn:nbn:hr:217:276697
• Study programme: Title: Doctoral study in chemistry; Study programme type: university; Study level: postgraduate; Academic / professional title: doktor/doktorica znanosti, područje prirodnih znanosti, polje kemija (doktor/doktorica znanosti, područje prirodnih znanosti, polje kemija)
• Type of resource: Text
• Extent: 192 str. ; 30 cm
• File origin: Born digital
• Access conditions: Open access; Embargo expiration date: 2019-12-19
• Created on: 2019-01-09 11:59:27