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doctoral thesis
Modeliranje strukture i reaktivnosti organskih molekula novom klaster-kontinuum metodom solvatacije
Zagreb: University of Zagreb, Faculty of Science, 2015. urn:nbn:hr:217:272091
Rončević, Igor
University of Zagreb
Faculty of Science
Department of Chemistry

Institutional repository: Repository of the Faculty of Science

Cite this document

Rončević, I. (2015). Modeliranje strukture i reaktivnosti organskih molekula novom klaster-kontinuum metodom solvatacije (Doctoral thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:272091

Rončević, Igor. "Modeliranje strukture i reaktivnosti organskih molekula novom klaster-kontinuum metodom solvatacije." Doctoral thesis, University of Zagreb, Faculty of Science, 2015. https://urn.nsk.hr/urn:nbn:hr:217:272091

Rončević, Igor. "Modeliranje strukture i reaktivnosti organskih molekula novom klaster-kontinuum metodom solvatacije." Doctoral thesis, University of Zagreb, Faculty of Science, 2015. https://urn.nsk.hr/urn:nbn:hr:217:272091

Rončević, I. (2015). 'Modeliranje strukture i reaktivnosti organskih molekula novom klaster-kontinuum metodom solvatacije', Doctoral thesis, University of Zagreb, Faculty of Science, accessed 23 July 2024, https://urn.nsk.hr/urn:nbn:hr:217:272091

Rončević I. Modeliranje strukture i reaktivnosti organskih molekula novom klaster-kontinuum metodom solvatacije [Doctoral thesis]. Zagreb: University of Zagreb, Faculty of Science; 2015 [cited 2024 July 23] Available at: https://urn.nsk.hr/urn:nbn:hr:217:272091

I. Rončević, "Modeliranje strukture i reaktivnosti organskih molekula novom klaster-kontinuum metodom solvatacije", Doctoral thesis, University of Zagreb, Faculty of Science, Zagreb, 2015. Available at: https://urn.nsk.hr/urn:nbn:hr:217:272091

Metadata
TitleModeliranje strukture i reaktivnosti organskih molekula novom klaster-kontinuum metodom solvatacije
Title (english)Modeling the stucture and reactivity of organic compounds using a new cluster-continuum solvation method
AuthorIgor Rončević
MentorZlatko Mihalić (mentor)
Committee memberBranimir Bertoša (predsjednik povjerenstva)
Committee memberZlatko Mihalić (član povjerenstva)
Committee memberZoran Glasovac (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Chemistry)
Zagreb
Defense date and country2015-06-30, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Universal decimal classification
(UDC)		54 - Chemistry. Crystallography. Mineralogy
Abstract
U ovoj disertaciji predstavljena je i primijenjena nova klaster-kontinuum metoda za opis solvatacije. U odnosu na postojeće, ova metoda uvodi novi pristup generiranju klastera na način da se solutu dodaju najvažnije molekule otapala. Pristup se temelji na konceptu solvatacijskih sfera funkcionalnih skupina. Radijusi solvatacijskih sfera dobivaju se analizom radijalnih funkcija raspodjele molekula otapala oko funkcionalnih skupina soluta, što omogućuje eliminaciju molekula otapala koje nisu potrebne za točan opis solvatacije. Nakon toga, daljnja analiza vrši se usporedbom interakcijskih energija preostalih molekula otapala. Predstavljena metoda omogućuje jednostavno, efikasno i nepristrano dobivanje geometrija s određenim brojem molekula otapala. Testiranje metode provedeno je na dva modelna sustava u vodi. Analizom dobivenih geometrija identificirani su obrasci vezanja nabijenih i neutralnih vrsta s molekulama vode, dok su dobivene energije, utežene Boltzmannovom raspodjelom, dale vrijednosti termodinamičkih veličina u odstupanju od 1 kcal/mol od eksperimentalnih. Nakon toga, metoda je iskorištena za istraživanje mogućih reakcijskih mehanizama hidrolize acetil-klorida.
Abstract (english)
In this dissertation, a new cluster-continuum solvation modeling method is presented and applied. The most important feature of this method is a novel approach for the generation of clusters, in which only important solvent molecules are added to the solute. This approach is based on the concept of functional group solvation spheres. Solvation sphere radii are defined by analyzing radial distribution functions of solvent molecules around solute functional groups, which enables the elimination of molecules unperturbed by the solute. Also, the presented method implements a procedure for simple, effective and unbiased generation of geometries with a selected number of solvent molecules. This is achieved by sorting the solvent molecules according to their interaction energy. The method was tested on two model systems, using water as the solvent. The patterns of solvent-solute bonding for neutral and charged molecules were identified by analysis of obtained geometries, while the calculated Boltzmann weighted Gibbs energies gave values of thermodynamic quantities with an average deviation of 1 kcal/mol when compared to experimental data. After that, the method was used for the investigation of acetyl-chloride hydrolysis reaction mechanisms.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:217:272091
Study programmeTitle: Doctoral study in chemistry
Study programme type: university
Study level: postgraduate
Academic / professional title: doktor/doktorica znanosti, područje prirodnih znanosti, polje kemija (doktor/doktorica znanosti, područje prirodnih znanosti, polje kemija)
Type of resourceText
Extent160 str. ; 30 cm
File originBorn digital
Access conditionsOpen access
Terms of useLicence In copyright icon
Created on2017-02-10 12:15:17