Proučavanje intramolekulskih vodikovih veza u protonskim spužvama kvantno-kemijskim metodama

master's thesis

• Title (english): Quantum chemical study of intramolecular hydrogen bond sin proton sponges
• Author: Izabela Horvaćanin
• Mentor: Borislav Kovačević (mentor)
• Committee member: Branimir Bertoša (predsjednik povjerenstva)
• Committee member: Nives Galić (član povjerenstva)
• Committee member: Zlatko Mihalić (član povjerenstva)
• Committee member: Tajana Begović (član povjerenstva)
• Granter: University of Zagreb; Faculty of Science; (Department of Chemistry); Zagreb
• Defense date and country: 2019-09-30, Croatia
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Chemistry

Abstract

Proučavana je jakost intramolekularne vodikove veze na nizu odabranih protonskih spužvi. Za
procjenu jakosti korištene su homodezmotske reakcije te QTAIM metoda. Geometrije
molekula i popratne forme za homodezmotske reakcije optimizirane su na B3LYP/6-31G(d)
razini teorije, a single point energije i valne funkcije za QTAIM analizu na B3LYP/6-
311+G(d,p) razini. Dobivena elektronska gustoća ρBCP i gustoća potencijalne energije VBCP u
kritičnoj točki vodikove veze uvrštene su u različite empirijske ovisnosti za procjenu energije
veze iz literaturnih izvora. Vrijednosti dobivene različitim homodezmotskim reakcijama te iz
QTAIM topoloških parametara uspoređene su međusobno te sa literaturnim podacima.
Utvrđena je valjanost pojedinih načina procjene jakosti intramolekulskih veza u protonskim
spužvama.

Abstract (english)

The strength of intramolecular hydrogen bonds in proton sponges have been studied by
homodesmotic reactions and within QTAIM framework. Geometries of chosen compounds
and accompanying forms necessary for homodesmotic reactions were optimized at the
B3LYP/6-31G(d) level of theory. Wavefunctions required for QTAIM analysis and singlepoint
energies were obtained at the B3LYP/6-311+G(d,p) level of theory. Calculated
electronic density ρBCP and potential energy density VBCP at a bond critical point have been
inserted into multiple empirical equations for assessment of hydrogen bond strength. Values
obtained by multiple homodesmotic reactions and from QTAIM topological parameters have
been compared with each other and with literature sources. The validity of each method for
the estimation of hydrogen bond strength in proton sponges has been established.

• Keywords: DFT; homodezmotske reakcije; organske superbaze; protonske spužve; vodikova veza; QTAIM
• Keywords (english): DFT; homodesmotic reactions; hydrogen bond; organic superbases; proton sponges; QTAIM
• Language: croatian
• URN:NBN: urn:nbn:hr:217:481862
• 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: 2020-09-30
• Created on: 2019-10-16 11:06:00