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master's thesis
Proučavanje intramolekulskih vodikovih veza u protonskim spužvama kvantno-kemijskim metodama
Zagreb: University of Zagreb, Faculty of Science, 2019. urn:nbn:hr:217:481862
Horvaćanin, Izabela
University of Zagreb
Faculty of Science
Department of Chemistry

Institutional repository: Repository of the Faculty of Science

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Horvaćanin, I. (2019). Proučavanje intramolekulskih vodikovih veza u protonskim spužvama kvantno-kemijskim metodama (Master's thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:481862

Horvaćanin, Izabela. "Proučavanje intramolekulskih vodikovih veza u protonskim spužvama kvantno-kemijskim metodama." Master's thesis, University of Zagreb, Faculty of Science, 2019. https://urn.nsk.hr/urn:nbn:hr:217:481862

Horvaćanin, Izabela. "Proučavanje intramolekulskih vodikovih veza u protonskim spužvama kvantno-kemijskim metodama." Master's thesis, University of Zagreb, Faculty of Science, 2019. https://urn.nsk.hr/urn:nbn:hr:217:481862

Horvaćanin, I. (2019). 'Proučavanje intramolekulskih vodikovih veza u protonskim spužvama kvantno-kemijskim metodama', Master's thesis, University of Zagreb, Faculty of Science, accessed 22 November 2024, https://urn.nsk.hr/urn:nbn:hr:217:481862

Horvaćanin I. Proučavanje intramolekulskih vodikovih veza u protonskim spužvama kvantno-kemijskim metodama [Master's thesis]. Zagreb: University of Zagreb, Faculty of Science; 2019 [cited 2024 November 22] Available at: https://urn.nsk.hr/urn:nbn:hr:217:481862

I. Horvaćanin, "Proučavanje intramolekulskih vodikovih veza u protonskim spužvama kvantno-kemijskim metodama", Master's thesis, University of Zagreb, Faculty of Science, Zagreb, 2019. Available at: https://urn.nsk.hr/urn:nbn:hr:217:481862

Metadata
TitleProučavanje intramolekulskih vodikovih veza u protonskim spužvama kvantno-kemijskim metodama
Title (english)Quantum chemical study of intramolecular hydrogen bond sin proton sponges
AuthorIzabela Horvaćanin
MentorBorislav Kovačević (mentor)
Committee memberBranimir Bertoša (predsjednik povjerenstva)
Committee memberNives Galić (član povjerenstva)
Committee memberZlatko Mihalić (član povjerenstva)
Committee memberTajana Begović (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Chemistry)
Zagreb
Defense date and country2019-09-30, 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
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:217:481862
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
Embargo expiration date: 2020-09-30
Terms of useLicence In copyright icon
Created on2019-10-16 11:06:00