Kvantnokemijski izračuni svojstava glicina

undergraduate thesis

• Title (english): Quantum-chemical calculations of the glycine properties
• Author: Martina Filipović
• Mentor: Vladimir Dananić (mentor)
• Committee member: Vladimir Dananić (predsjednik povjerenstva)
• Committee member: Iva Movre Šapić (član povjerenstva)
• Committee member: Emi Govorčin Bajsić (član povjerenstva)
• Granter: University of Zagreb; Faculty of Chemical Engineering and Technology; Zagreb
• Defense date and country: 2022-09-01, Croatia
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Chemistry

Abstract

U ovom radu provedene su kvantnokemijske simulacije i izračuni za određivanje strukture i svojstava molekule glicina. Za izračune i simulacije korišten je programski paket Gaussian 09, u kojem je primjenjena teorija funkcionala gustoće (eng. Density functional theory - DFT). Optimizacija glicina provedena je u osnovnom i dipolarnom obliku, u otopini i plinovitom agregatnom stanju te na različitim temperaturama. Iz dobivenih energija izračunata je jačina peptidne veze i slobodna Gibbsova energija u reakciji dobivanja glicilglicina. Spektri glicina prikazani su pomoću grafičkog sučelja GaussView 6.0, a dobiveni rezultati energija i kemijskih pomaka uspoređeni su s eksperimentalnim podacima dostupnim u literaturi.

Abstract (english)

Within this study, quantum chemical simulations and calculations are performed to determine the structure and properties of the glycine molecule. For simulations and calculations the density functional theory (DFT) within the software package Gaussian 09 is applied. Optimization of glycine is performed in basic and zwitterion form, also in solution, gaseous aggregate state and at different temperatures. Peptide bond strength and Gibbs free energy in the diglycine formation reaction is calculated from the obtained energies. Glycine spectra are displayed using the GaussView 6.0 graphical interface. Obtained results of energies and chemical shifts are compared with experimental data available in the literature.

• Keywords: glicin; peptidna veza; kvantnokemijski izračun; Gaussian 09
• Keywords (english): glycine; peptide bond; quantum chemical calculation; Gaussian 09
• Language: croatian
• URN:NBN: urn:nbn:hr:149:580482
• Study programme: Title: Chemical Engineering - Undergraduate study; Study programme type: university; Study level: undergraduate; Academic / professional title: sveučilišni/a prvostupnik/ prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka kemijskog inženjerstva (sveučilišni/a prvostupnik/ prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka kemijskog inženjerstva)
• Type of resource: Text
• File origin: Born digital
• Access conditions: Open access
• Created on: 2023-02-23 06:35:27