Proučavanje intramolekulskih vodikovih veza u protonskim spužvama kvantno-kemijskim metodama

Horvaćanin, Izabela

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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

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APA 6th Edition

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

MLA 8th Edition

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

Chicago 17th Edition

Harvard

Horvaćanin, I. (2019). 'Proučavanje intramolekulskih vodikovih veza u protonskim spužvama kvantno-kemijskim metodama', Master's thesis, University of Zagreb, Faculty of Science, accessed 18 December 2024, https://urn.nsk.hr/urn:nbn:hr:217:481862

Vancouver

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 December 18] Available at: https://urn.nsk.hr/urn:nbn:hr:217:481862

IEEE

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

Cite this item: https://urn.nsk.hr/urn:nbn:hr:217:481862

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Title	Proučavanje intramolekulskih vodikovih veza u protonskim spužvama kvantno-kemijskim metodama
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
Keywords (english)
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
Terms of use
Repository	Repository of the Faculty of Science
Created on	2019-10-16 11:06:00