prikaz prve stranice dokumenta NCU analiza u kvantno-kemijskom modeliranju mikrosolvatacije
  Download
PDF 2.92 MB
master's thesis
NCU analiza u kvantno-kemijskom modeliranju mikrosolvatacije
Zagreb: University of Zagreb, Faculty of Science, 2017. urn:nbn:hr:217:101394
Bubaš, Matej
University of Zagreb
Faculty of Science
Department of Chemistry

Institutional repository: Repository of the Faculty of Science

Cite this document

Bubaš, M. (2017). NCU analiza u kvantno-kemijskom modeliranju mikrosolvatacije (Master's thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:101394

Bubaš, Matej. "NCU analiza u kvantno-kemijskom modeliranju mikrosolvatacije." Master's thesis, University of Zagreb, Faculty of Science, 2017. https://urn.nsk.hr/urn:nbn:hr:217:101394

Bubaš, Matej. "NCU analiza u kvantno-kemijskom modeliranju mikrosolvatacije." Master's thesis, University of Zagreb, Faculty of Science, 2017. https://urn.nsk.hr/urn:nbn:hr:217:101394

Bubaš, M. (2017). 'NCU analiza u kvantno-kemijskom modeliranju mikrosolvatacije', Master's thesis, University of Zagreb, Faculty of Science, accessed 24 December 2024, https://urn.nsk.hr/urn:nbn:hr:217:101394

Bubaš M. NCU analiza u kvantno-kemijskom modeliranju mikrosolvatacije [Master's thesis]. Zagreb: University of Zagreb, Faculty of Science; 2017 [cited 2024 December 24] Available at: https://urn.nsk.hr/urn:nbn:hr:217:101394

M. Bubaš, "NCU analiza u kvantno-kemijskom modeliranju mikrosolvatacije", Master's thesis, University of Zagreb, Faculty of Science, Zagreb, 2017. Available at: https://urn.nsk.hr/urn:nbn:hr:217:101394

Metadata
TitleNCU analiza u kvantno-kemijskom modeliranju mikrosolvatacije
Title (english)NCU analysis in quantum-chemical microsolvation modelling
AuthorMatej Bubaš
MentorZlatko Mihalić (mentor)
Committee memberZlatko Mihalić (predsjednik povjerenstva)
Committee memberGordan Horvat (član povjerenstva)
Committee memberVladimir Stilinović (član povjerenstva)
Committee memberTomica Hrenar (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Chemistry)
Zagreb
Defense date and country2017-09-29, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Abstract
Za opis strukture i reaktivnosti u otapalu posebno su bitne molekule otapala koje neposredno stupaju u interakcije sa solutom, a koje se poglavito nalaze u blizini funkcionalnih skupina. Ovaj rad bavi se upotrebom NCU (Natural Cluster Unit) analize u svrhu modeliranja mikrosolvatacije. U radu se koristi nova, dvostupanjska klaster-kontinuum metoda. Prvi korak se temelji na upotrebi solvatacijskih bazena funkcionalnih skupina za pronalaženje svih molekula otapala koje su potencijalno bitne za mikrosolvataciju. U drugom koraku, NCU analizom molekule otapala rangiraju se po energiji interakcije sa solutom. Najbolje rangirane modeliraju se eksplicitno, a ostale se zamjenjuju kontinuumom. U radu su proučavane molekule anilina, fenilhidroksilanilina i octene kiseline, te njihove konjugirane kiseline odnosno baze. Početni klasteri dobiveni su upotrebom Monte Carlo basin hopping metode, a nakon primjene SBFS metode i NCU analize konačne konfiguracije reoptimizirane su na ωB97X-D/6-311+G(2df,2p)/SMD razini teorije.
Abstract (english)
Solvent molecules which are involved in significant interactions with solute, making them important for proper description of solute structure and reactivity, are usually located in proximity of functional groups. The focus of this thesis is the appropriate selection of those solvent molecules and microsolvation modelling using a new approach based on NCU (Natural Cluster Unit) analysis. A new two-step cluster-continuum method is presented. In the first step, functional group solvation basins are used for identifying solvent molecules potentially important for microsolvation. In the second step, solvent molecules are ranked in terms of the solute energy interaction using NCU analysis. The best ranked ones are then modelled explicitly and others replaced with continuum solvent. Aniline, phenylhydroxylamine and acetic acid, along with their conjugated acids and bases are studied. Initial clusters are generated using Monte Carlo basin hopping method, and the final configurations reoptimized on ωB97X-D/6-311+G(2df,2p)/SMD level of theory.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:217:101394
Study programmeTitle: Graduate university studies in chemistry; specializations in: Research programme
Course: Research programme
Study programme type: university
Study level: graduate
Academic / professional title: magistar/magistra kemije (magistar/magistra kemije)
Type of resourceText
File originBorn digital
Access conditionsOpen access
Terms of useLicence In copyright icon
Created on2017-12-07 11:43:06