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master's thesis
Određivanje međumolekulskih interakcija analizom Hirshfeldove površine
2021. urn:nbn:hr:182:512931
Novački, Valentina
Josip Juraj Strossmayer University of Osijek
Department of Chemistry
Department of General, Inorganic and Physical Chemistry and Methodology of Chemistry

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Novački, V. (2021). Određivanje međumolekulskih interakcija analizom Hirshfeldove površine (Master's thesis). Osijek: Josip Juraj Strossmayer University of Osijek, Department of Chemistry. Retrieved from https://urn.nsk.hr/urn:nbn:hr:182:512931

Novački, Valentina. "Određivanje međumolekulskih interakcija analizom Hirshfeldove površine." Master's thesis, Josip Juraj Strossmayer University of Osijek, Department of Chemistry, 2021. https://urn.nsk.hr/urn:nbn:hr:182:512931

Novački, Valentina. "Određivanje međumolekulskih interakcija analizom Hirshfeldove površine." Master's thesis, Josip Juraj Strossmayer University of Osijek, Department of Chemistry, 2021. https://urn.nsk.hr/urn:nbn:hr:182:512931

Novački, V. (2021). 'Određivanje međumolekulskih interakcija analizom Hirshfeldove površine', Master's thesis, Josip Juraj Strossmayer University of Osijek, Department of Chemistry, accessed 23 January 2025, https://urn.nsk.hr/urn:nbn:hr:182:512931

Novački V. Određivanje međumolekulskih interakcija analizom Hirshfeldove površine [Master's thesis]. Osijek: Josip Juraj Strossmayer University of Osijek, Department of Chemistry; 2021 [cited 2025 January 23] Available at: https://urn.nsk.hr/urn:nbn:hr:182:512931

V. Novački, "Određivanje međumolekulskih interakcija analizom Hirshfeldove površine", Master's thesis, Josip Juraj Strossmayer University of Osijek, Department of Chemistry, Osijek, 2021. Available at: https://urn.nsk.hr/urn:nbn:hr:182:512931

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Metadata
TitleOdređivanje međumolekulskih interakcija analizom Hirshfeldove površine
Title (english)Determination of intermolecular interactions by Hirschfeld surface analysis
AuthorValentina Novački
MentorTomislav Balić (mentor)
Committee memberElvira Kovač-Andrić (predsjednik povjerenstva)
Committee memberTomislav Balić (član povjerenstva)
Committee memberMartina Šrajer Gajdošik (član povjerenstva)
GranterJosip Juraj Strossmayer University of Osijek
Department of Chemistry
(Department of General, Inorganic and Physical Chemistry and Methodology of Chemistry)
Osijek
Defense date and country2021-09-30, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Inorganic Chemistry
Abstract
Razvojem kristalnog inženjerstva i sve većom potrebom za dizajniranjem materijala specifične uporabe, znanstvenici su shvatili potrebu boljeg razumijevanja međumolekulskih interakcije u kristalima. Međumolekulske interakcije određuju brojna fizikalna i kemijska svojstva. Kristalno inženjerstvo posebnu prednost daje makrocikličkim supramolekulskim spojevima zbog lake pripreme i široke potencijalne uporabe. Iako je rendgenska strukturna analiza i dalje osnovni način određivanja strukture kristala, ona sama ne daje dovoljan uvid u međumolekulske interakcije koje povezuju molekule. Uvođenjem novog načina opisivanja elektronske gustoće molekule pomoću Hirshfeldove površine, omogućen je vizualni prikaz i mapiranje područja koja sudjeluju u međumolekulskim interakcijama. Detaljnim proučavanjem podataka dobivenih iz Hirshfeldove površine moguće je pretpostaviti dominantne međumolekulske interakcije, područje molekule koje sudjeluje u interakciji, energiju vezanja te način pakiranja molekula u kristale. U radu je provedena analiza Hirshfeldovih površina 9 makrocikličkih spojeva od kojih je 8 analiza bilo uspješno. Dobiveni rezultati potom su uspoređeni s rendgenskom strukturnom analizom odabranih spojeva te su za neke od molekula predloženi dodatni načini povezivanja u kristalnoj strukturi.
Abstract (english)
With the development of crystal engineering and the growing need to design materials of specific use, scientists have realized the necessity for a better understanding of intermolecular interactions in crystals. Intermolecular interactions determine a vast number of physical and chemical properties. Crystal engineering gives special preference to macrocyclic supramolecular compounds due to their easy preparation and wide potential use. Although X-ray structural analysis is still the basic way to determine crystal structure, it alone does not provide sufficient insight into the intermolecular interactions that link molecules into crystals. By introducing a new way of describing the electron density of a molecule using the Hirschfeld surface, it is possible to visually display and map the areas involved in intermolecular interactions. With a detail study of the data obtained from the Hirschfeld surface, it is possible to predict the dominant intermolecular interactions, the region of the molecule participating in the interaction, the binding energy, and the way the molecules are packaged into crystals. In this paper, Hirschfeld surface analysis was performed for 9 macrocyclic compounds, of which 8 analyses were successful. The obtained results were then compared with X-ray structural analysis of selected compounds, and some additional intermolecular binding methods in the crystal structure were proposed for some of the molecules.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:182:512931
Study programmeTitle: Graduate University Study of Chemistry; research program; specializations in: Research program
Course: Research program
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 on2022-08-03 07:29:44