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master's thesis
Strukturno i kvantno-kemijsko istraživanje bis(3-piridil)diiminâ kao akceptorâ halogenske veze
Zagreb: University of Zagreb, Faculty of Science, 2018. urn:nbn:hr:217:036844
Piteša, Tomislav
University of Zagreb
Faculty of Science
Department of Chemistry

Institutional repository: Repository of the Faculty of Science

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Piteša, T. (2018). Strukturno i kvantno-kemijsko istraživanje bis(3-piridil)diiminâ kao akceptorâ halogenske veze (Master's thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:036844

Piteša, Tomislav. "Strukturno i kvantno-kemijsko istraživanje bis(3-piridil)diiminâ kao akceptorâ halogenske veze." Master's thesis, University of Zagreb, Faculty of Science, 2018. https://urn.nsk.hr/urn:nbn:hr:217:036844

Piteša, Tomislav. "Strukturno i kvantno-kemijsko istraživanje bis(3-piridil)diiminâ kao akceptorâ halogenske veze." Master's thesis, University of Zagreb, Faculty of Science, 2018. https://urn.nsk.hr/urn:nbn:hr:217:036844

Piteša, T. (2018). 'Strukturno i kvantno-kemijsko istraživanje bis(3-piridil)diiminâ kao akceptorâ halogenske veze', Master's thesis, University of Zagreb, Faculty of Science, accessed 20 November 2024, https://urn.nsk.hr/urn:nbn:hr:217:036844

Piteša T. Strukturno i kvantno-kemijsko istraživanje bis(3-piridil)diiminâ kao akceptorâ halogenske veze [Master's thesis]. Zagreb: University of Zagreb, Faculty of Science; 2018 [cited 2024 November 20] Available at: https://urn.nsk.hr/urn:nbn:hr:217:036844

T. Piteša, "Strukturno i kvantno-kemijsko istraživanje bis(3-piridil)diiminâ kao akceptorâ halogenske veze", Master's thesis, University of Zagreb, Faculty of Science, Zagreb, 2018. Available at: https://urn.nsk.hr/urn:nbn:hr:217:036844

Metadata
TitleStrukturno i kvantno-kemijsko istraživanje bis(3-piridil)diiminâ kao akceptorâ halogenske veze
Title (english)Structural and quantum chemical investigation of bis(3-pyridyl)diimines as halogen bond acceptors
AuthorTomislav Piteša
MentorVladimir Stilinović (mentor)
MentorIvan Ljubić (mentor)
Committee memberVladimir Stilinović (predsjednik povjerenstva)
Committee memberZlatko Mihalić (član povjerenstva)
Committee memberGordan Horvat (član povjerenstva)
Committee memberDominik Cinčić (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Chemistry)
Zagreb
Defense date and country2018-02-12, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Abstract
Pripravljeno je i strukturno okarakterizirano šest novih kokristala politopičnih donora (triju polihalogeniranih benzenskih derivata) i akceptora (dvaju bis(3-piridil)diimina) halogenske veze. U svim kokristalima piridinski atom dušika bio je akceptor halogenske veze, dok je iminski to bio samo u tri. Uz to, u četiri kokristala prisutna je i halogenska veza čiji je akceptor negativno područje atoma joda (prsten oko kovalentne veze) povezanog halogenskom vezom s piridinskim atomom dušika. Pripravljeni kokristali i halogenske veze okarakterizirani su i kvantno-kemijski te je ustanovljeno da je halogenska veza s piridinskim jača od one s iminskim atomom dušika kao akceptorom, kako u plinskoj fazi tako i u kokristalima. Također je objašnjena opažena razlika u supramolekulskom ponašanju donora, kao i dvojaka (donorsko-akceptorska) svojstva atoma joda u molekulama donora, otkrivajući dosad neopažene antagonističke i agonističke sprege među višestrukim halogenskim vezama.
Abstract (english)
Six new cocrystals of polytopic halogen bond donors (three polyhalogenated benzene derivatives) and acceptors (two bis(3-pyridyl)diimines) were synthesized and structurally characterized. In all cocrystals, the pyridine nitrogen atom was a halogen bond acceptor, while imine nitrogen atom was acceptor in three of them. Also, in four cocrystals, halogen bond with negative region of iodide atom (involved in halogen bond with pyridine nitrogen atom) as acceptor site was present. The cocrystals and the halogen bonds were characterized by means of quantum-chemical calculations, revealing that the halogen bond with pyridine is stronger then the one with the imine nitrogen atom as the acceptor, both in the gas phase and the solid state. Observed differences in supramolecular behaviour of donors, as well as ambivalent (donor-acceptor) properties of iodine atom in the donor molecules, were elucidated, revealing so far unseen antagonistic and agonistic couplings between multiple halogen bonds.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:217:036844
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
Embargo expiration date: 2020-02-12
Terms of useLicence In copyright icon
Created on2018-02-21 15:57:53