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master's thesis
Konformacijska i vibracijska analiza N-supstituiranih imidazolijevih 2-aldoksima
Zagreb: University of Zagreb, Faculty of Science, 2021. urn:nbn:hr:217:753469
Ilievski, Tomislav
University of Zagreb
Faculty of Science
Department of Chemistry

Institutional repository: Repository of the Faculty of Science

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Ilievski, T. (2021). Konformacijska i vibracijska analiza N-supstituiranih imidazolijevih 2-aldoksima (Master's thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:753469

Ilievski, Tomislav. "Konformacijska i vibracijska analiza N-supstituiranih imidazolijevih 2-aldoksima." Master's thesis, University of Zagreb, Faculty of Science, 2021. https://urn.nsk.hr/urn:nbn:hr:217:753469

Ilievski, Tomislav. "Konformacijska i vibracijska analiza N-supstituiranih imidazolijevih 2-aldoksima." Master's thesis, University of Zagreb, Faculty of Science, 2021. https://urn.nsk.hr/urn:nbn:hr:217:753469

Ilievski, T. (2021). 'Konformacijska i vibracijska analiza N-supstituiranih imidazolijevih 2-aldoksima', Master's thesis, University of Zagreb, Faculty of Science, accessed 25 November 2024, https://urn.nsk.hr/urn:nbn:hr:217:753469

Ilievski T. Konformacijska i vibracijska analiza N-supstituiranih imidazolijevih 2-aldoksima [Master's thesis]. Zagreb: University of Zagreb, Faculty of Science; 2021 [cited 2024 November 25] Available at: https://urn.nsk.hr/urn:nbn:hr:217:753469

T. Ilievski, "Konformacijska i vibracijska analiza N-supstituiranih imidazolijevih 2-aldoksima", Master's thesis, University of Zagreb, Faculty of Science, Zagreb, 2021. Available at: https://urn.nsk.hr/urn:nbn:hr:217:753469

Metadata
TitleKonformacijska i vibracijska analiza N-supstituiranih imidazolijevih 2-aldoksima
Title (english)Conformational and vibrational analysis of N-substituted imidazole 2-aldoximes
AuthorTomislav Ilievski
MentorTomica Hrenar (mentor)
Committee memberTomica Hrenar (predsjednik povjerenstva)
Committee memberVišnja Vrdoljak (član povjerenstva)
Committee memberSnežana Miljanić (član povjerenstva)
Committee memberGordan Horvat (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Chemistry)
Zagreb
Defense date and country2021-09-30, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Abstract
Aldoksimi su skupina organskih spojeva strukturne formule RCH=NOH (oksimi aldehida) čiju primjenu nalazimo u medicini kao reaktivatore enzima acetil- i butirilkolinesteraze nakon izloženosti organofosfornim spojevima te kao potencijalne agense s antimikrobnim djelovanjem. U sklopu ovog rada istraživana su prethodno sintetizirana dva nova aldoksima, (E)-N-benzilimidazol-2-karbaldoksim i (E)-N-benzil-2-hidroksiiminometil-3-metilimidazolijev bromid, korištenjem transmisijske infracrvene spektroskopije i Ramanove spektroskopije. Za oba spoja provedena su teorijska istraživanja koja su uključivala potpunu konformacijsku analizu spojeva metodom holističkog pretraživanja na višedimenzijskoj koordinatnoj hiperrešetki te kvantno-kemijske izračune harmoničkih i anharmoničkih infracrvenih i Ramanovih spektara. Proračuni su provedeni za najzastupljenije konformere korištenjem teorije funkcionala gustoće na B3LYP-D3/6-311++G(d,p) razini teorije. Na temelju tih rezultata određeni su potpuni konformacijski prostori, a usporedbom i analizom teorijskih te eksperimentalnih vibracijskih spektara asignirane su najvažnije vibracijske vrpce u vibracijskim spektrima.
Abstract (english)
Aldoximes are a group of organic compounds with structural formula RCH=NOH (oximes of aldehydes) which are used in medicine as reactivators of the acetyl- and butyrylcholinesterase enzymes after exposure to organophosphorus compounds and as potential antimicrobial agents. In this thesis two previously synthesized aldoximes, (E)-N-benzylimidazole-2-carbaldoxime and (E)-N-benzyl-2-hydroxyiminomethyl-3-methylimidazolium bromide, were investigated using Infrared transmission spectroscopy and Raman spectroscopy. For both coumpounds a computational study involving conformational analysis using grid search method on multidimensional hyper grid and quantum-chemical calculations of anharmonic and hamornic Infrared and Raman spectra were performed. Calculations were performed for conformers with most significant content using density functional theory at the B3LYP-D3/6-311++G(d,p) level of theory. Based on these results complete conformational spaces were determined, and by comparison and analysis of theoretical and experimental vibrational spectra, most important vibrational bands in vibrational spectra were assigned.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:217:753469
ProjectNumber: IP-2016-06-3775
Title: Aktivnošću i in silico usmjeren dizajn malih bioaktivnih molekula
Title: Activity and in silico guided design of bioactive small molecules
Acronym: ADESIRE
Leader: Tomica Hrenar
Jurisdiction: Croatia
Funder: HRZZ
Funding stream: IP
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: 2023-09-30
Terms of useLicence In copyright icon
Created on2021-10-25 12:27:20