Kvantnokemijski izračuni međudjelovanja srebra i 2-amino-2-metil-1-propanola

undergraduate thesis

• Title (english): Quantumchemical calculations of interactions of silver and 2-amino-2-methyl-1-propanol
• Author: Ivana Abramović
• Mentor: Vladimir Dananić (mentor)
• Committee member: Vladimir Dananić (predsjednik povjerenstva)
• Committee member: Andrej Vidak (član povjerenstva)
• Committee member: Emi Govorčin Bajsić (član povjerenstva)
• Granter: University of Zagreb; Faculty of Chemical Engineering and Technology; Zagreb
• Defense date and country: 2020-09-22, Croatia
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Chemistry

Abstract

Kvantnokemijskim izračunima određena je jačina kemijske veze između srebra i 2-amino-2-metil-1-propanola. Putem izračuna potvrđena je njihova stabilnost. Kompleksi srebra s organskim molekulama koriste se u proizvodnji metalnodekompozicijskih tinta za elektroničke pločice. Veza i interakcije između srebra i organske molekule ključna je za pravilno nanošenje tinte na površinu pločice. Izračuni su izvršeni u programskom paketu „GAUSSIAN 09“ . Koristili smo teoriju funkcionala gustoće čestica (DFT) i model B3LYP. Predstavljena su osnovna svojstva srebra i 2-amino-2-metil-1-propanola. Opisane su osnovne teorijske metode računalne kemije Hartree-Fock i teorija funkcionala gustoće čestica (DFT).

Abstract (english)

Quantum chemical calculations were used to determine the strenght of chemical bond between silver and 2-amino-2-metil-1-propanol. Their stability was confirmed by calculations. Complexes of silver with organic molecules are used in the production of metal-decomposition inks for electronic boards. The bond and interaction between silver and the organic molecule is crucial for the proper application of ink to the tile surface. The calculations were performed in software package „GAUSSIAN 09“ using the Density functional theory (DFT) model B3LYP. In this thesis the basic properties of silver and 2-amino-2-metil-1-propanol are presented. The basic theoretical models of computational chemistry Hartree-Fock and DFT are described.

• Keywords: kvantnokemijski izračuni; računalna kemija; srebro; 2-amino-2-metil-1-propanol; metalnodekompozicijska tinta
• Keywords (english): quantum chemical calculations; computational chemistry; silver; 2-amino-2-methyl-1 propanol; metal-decomposition ink
• Language: croatian
• URN:NBN: urn:nbn:hr:149:286492
• Study programme: Title: Materials Science and 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: Access restricted to students and staff of home institution
• Created on: 2023-05-02 07:42:32