prikaz prve stranice dokumenta Infracrvena spektroskopija i kvantnokemijski izračuni strukture i frekvencija acetilkolina
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master's thesis
Infracrvena spektroskopija i kvantnokemijski izračuni strukture i frekvencija acetilkolina
Zagreb: University of Zagreb, Faculty of Chemical Engineering and Technology, 2020. urn:nbn:hr:149:809213
Majić, Mara
University of Zagreb
Faculty of Chemical Engineering and Technology

Institutional repository: Repository of Faculty of Chemical Engineering and Technology University of Zagreb

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Majić, M. (2020). Infracrvena spektroskopija i kvantnokemijski izračuni strukture i frekvencija acetilkolina (Master's thesis). Zagreb: University of Zagreb, Faculty of Chemical Engineering and Technology. Retrieved from https://urn.nsk.hr/urn:nbn:hr:149:809213

Majić, Mara. "Infracrvena spektroskopija i kvantnokemijski izračuni strukture i frekvencija acetilkolina." Master's thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, 2020. https://urn.nsk.hr/urn:nbn:hr:149:809213

Majić, Mara. "Infracrvena spektroskopija i kvantnokemijski izračuni strukture i frekvencija acetilkolina." Master's thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, 2020. https://urn.nsk.hr/urn:nbn:hr:149:809213

Majić, M. (2020). 'Infracrvena spektroskopija i kvantnokemijski izračuni strukture i frekvencija acetilkolina', Master's thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, accessed 26 December 2024, https://urn.nsk.hr/urn:nbn:hr:149:809213

Majić M. Infracrvena spektroskopija i kvantnokemijski izračuni strukture i frekvencija acetilkolina [Master's thesis]. Zagreb: University of Zagreb, Faculty of Chemical Engineering and Technology; 2020 [cited 2024 December 26] Available at: https://urn.nsk.hr/urn:nbn:hr:149:809213

M. Majić, "Infracrvena spektroskopija i kvantnokemijski izračuni strukture i frekvencija acetilkolina", Master's thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, Zagreb, 2020. Available at: https://urn.nsk.hr/urn:nbn:hr:149:809213

Metadata
TitleInfracrvena spektroskopija i kvantnokemijski izračuni strukture i frekvencija acetilkolina
Title (english)Infrared spectroscopy and quantumchemical calculations of structure and frequencies of acetylcholine
AuthorMara Majić
MentorVladimir Dananić (mentor)
Committee memberVladimir Dananić (predsjednik povjerenstva)
Committee memberMirela Leskovac (član povjerenstva)
Committee memberIva Movre Šapić (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Chemical Engineering and Technology
Zagreb
Defense date and country2020-09-28, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Abstract
Cilj ovoga rada pokazati je važnost kvantnokemijskih izračuna za pretpostavku strukture i optimalnog stanja molekule acetilkolina. Izračuni su izvedeni u laboratoriju Zavoda za fiziku Fakulteta kemijskog inženjerstva i tehnologije u Zagrebu. Svi izračuni provedeni su u programskom paketu “Gaussian 09” uporabom teorije funkcionala gustoće (engl. Density functional theory – DFT). Pomoću programa “Gaussian 09” izračunali smo energiju optimalnog stanja molekula acetikolina i acetilkolin klorida. Pomoću programa “Gaussview” očitali smo izračunata vibracijska stanja i infracrvene spektre te ih usporedili s eksperimentalnim vrijednostima.
Abstract (english)
The purpose of this paper is to show the importance of quantum chemical calculations in as-sumptions of structure and optimal state of acetylcholine. Calculations were made in the physics department laboratory of the Faculty of chemical engineering and technology in Zagreb. All cal-culations were performed in the “Gaussian 09” program package using density functional theory (DFT). With help of “Gaussian 09” program we calculated the energy of the optimal state of acetylcholine and acetylcholine chloride. Using the “Gaussview” program we read calculated vibrational states and infrared spectra and compared them with experimental values.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:149:809213
Study programmeTitle: Applied Chemistry - Graduate study; specializations in: Environmental chemistry and green technologies, Advanced materials and technologies, Applied organic chemistry
Course: Applied organic chemistry
Study programme type: university
Study level: graduate
Academic / professional title: magistar/magistra primijenjene kemije (magistar/magistra primijenjene kemije)
Type of resourceText
File originBorn digital
Access conditionsClosed access
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Created on2022-03-06 13:31:17