Infracrvena spektroskopija i kvantnokemijski izračuni strukture i frekvencija acetilkolina

master's thesis

• Title (english): Infrared spectroscopy and quantumchemical calculations of structure and frequencies of acetylcholine
• Author: Mara Majić
• Mentor: Vladimir Dananić (mentor)
• Committee member: Vladimir Dananić (predsjednik povjerenstva)
• Committee member: Mirela Leskovac (član povjerenstva)
• Committee member: Iva Movre Šapić (član povjerenstva)
• Granter: University of Zagreb; Faculty of Chemical Engineering and Technology; Zagreb
• Defense date and country: 2020-09-28, 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: acetilkolin; acetilkolin klorid; infracrvena spektroskopija; teorija funkcionala gustoće
• Keywords (english): acetylcholine; acetylcholine chloride; infrared spectroscopy; density functional theory (DFT)
• Language: croatian
• URN:NBN: urn:nbn:hr:149:809213
• Study programme: Title: 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 resource: Text
• File origin: Born digital
• Access conditions: Closed access
• Created on: 2022-03-06 13:31:17