Strukturna i adsorpcijska svojstva azo, azoksi i azodioksidnih poroznih organskih polimera izvedenih iz trisupstituiranog amina i piridina

master's thesis

• Title (english): Structural and adsorption properties of azo, azoxy and azodioxy porous organic polymers derived from trisubstituted amines and pyridines
• Author: Tea Frey
• Mentor: Ivan Kodrin (mentor)
• Committee member: Ivan Kodrin (predsjednik povjerenstva)
• Committee member: Iva Juranović Cindrić (član povjerenstva)
• Committee member: Branimir Bertoša (član povjerenstva)
• Committee member: Vesna Petrović Peroković (član povjerenstva)
• Granter: University of Zagreb; Faculty of Science; (Department of Chemistry); Zagreb
• Defense date and country: 2023-02-21, Croatia
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Chemistry

Abstract

Porozni organski polimeri pokazali su se prikladnima za selektivnu adsorpciju ugljikova
dioksida (CO2). U ovom istraživanju metodama računalne kemije proučeno je šest organskih
poroznih sustava organiziranih u kovalentne organske mreže. Istražen je utjecaj dviju
građevnih jedinki (fenilnim skupinama trisuptituirani amin i piridin) i triju dušik-dušik
poveznica (azo, azoksi i azodioksidna veza) te utjecaj različitih konfiguracija slaganja
susjednih dvodimenzijskih slojeva na adsorpcijska svojstva materijala. Periodičkim
metodama teorije funkcionala gustoće (DFT) optimizirane su strukture kovalentnih organskih
mreža, podvrgnute Monte Carlo simulacijama te su izračunate adsorpcijske izoterme i
prikazane raspodjele gustoće adsorbiranih molekula CO2 i N2. Rezultati su uspoređeni s
podacima o vezanju molekula dobivenim na temelju izračunatih vrijednosti elektrostatskog
potencijala. Porozni sustavi izgrađeni od aminskih građevnih jedinki povezanih
azodioksidnim vezama pokazali su najbolju adsorpciju CO2.

Abstract (english)

Porous organic polymers have proven to be suitable for the selective carbon dioxide (CO2)
adsorption. In this research, six organic porous systems organized into covalent organic
frameworks were examined using computational chemistry methods. The influence of two
building blocks (triphenyl substituted amine and pyridine) and three nitrogen-nitrogen
linkages (azo, azoxy and azodioxy) and the influence of different neighbouring twodimensional layer stacking configurations on the adsorption properties of the material were
examined. Using periodic density functional theory (DFT) methods, covalent organic
framework structures were optimized and subjected to Monte Carlo simulations to compute
adsorption isotherms along with density plots of adsorbed CO2 and N2 molecules. The results
were compared with other data obtained from the calculated electrostatic potential values.
Porous systems constructed from amine building blocks linked by azodioxy bonds have
shown the best CO2 adsorption.

• Keywords: adsorpcija plina; DFT metode; elektrostatski potencijal; kovalentne organske mreže; Monte Carlo simulacije; porozni materijali
• Keywords (english): covalent organic frameworks; DFT methods; electrostatic potential; gas adsorption; Monte Carlo simulations; porous materials
• Language: croatian
• URN:NBN: urn:nbn:hr:217:250633
• Project: Number: IP-2020-02-4467; Title: Od aromatskih spojeva s dušikom do novih funkcionalnih organskih materijala; Title: From nitrogen-containing aromatic compounds to new functional organic-based materials; Acronym: FunMaterials; Leader: Ivana Biljan; 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; Embargo expiration date: 2024-02-21
• Created on: 2023-03-22 11:34:05