prikaz prve stranice dokumenta Strukturno i kvantno-kemijsko istraživanje tetranuklearnih kompleksa Ni(II)
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master's thesis
Strukturno i kvantno-kemijsko istraživanje tetranuklearnih kompleksa Ni(II)
Zagreb: University of Zagreb, Faculty of Science, 2016. urn:nbn:hr:217:050425
Sović, Karlo
University of Zagreb
Faculty of Science
Department of Chemistry

Institutional repository: Repository of the Faculty of Science

Cite this document

Sović, K. (2016). Strukturno i kvantno-kemijsko istraživanje tetranuklearnih kompleksa Ni(II) (Master's thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:050425

Sović, Karlo. "Strukturno i kvantno-kemijsko istraživanje tetranuklearnih kompleksa Ni(II)." Master's thesis, University of Zagreb, Faculty of Science, 2016. https://urn.nsk.hr/urn:nbn:hr:217:050425

Sović, Karlo. "Strukturno i kvantno-kemijsko istraživanje tetranuklearnih kompleksa Ni(II)." Master's thesis, University of Zagreb, Faculty of Science, 2016. https://urn.nsk.hr/urn:nbn:hr:217:050425

Sović, K. (2016). 'Strukturno i kvantno-kemijsko istraživanje tetranuklearnih kompleksa Ni(II)', Master's thesis, University of Zagreb, Faculty of Science, accessed 05 November 2024, https://urn.nsk.hr/urn:nbn:hr:217:050425

Sović K. Strukturno i kvantno-kemijsko istraživanje tetranuklearnih kompleksa Ni(II) [Master's thesis]. Zagreb: University of Zagreb, Faculty of Science; 2016 [cited 2024 November 05] Available at: https://urn.nsk.hr/urn:nbn:hr:217:050425

K. Sović, "Strukturno i kvantno-kemijsko istraživanje tetranuklearnih kompleksa Ni(II)", Master's thesis, University of Zagreb, Faculty of Science, Zagreb, 2016. Available at: https://urn.nsk.hr/urn:nbn:hr:217:050425

Metadata
TitleStrukturno i kvantno-kemijsko istraživanje tetranuklearnih kompleksa Ni(II)
Title (english)Structural and Quantum Chemical Investigation of Tetranuclear Nickel (II) Complexes
AuthorKarlo Sović
MentorTomica Hrenar (mentor)
MentorMarina Cindrić (mentor)
Committee memberMarina Cindrić (predsjednik povjerenstva)
Committee memberTomica Hrenar (član povjerenstva)
Committee memberSnežana Miljanić (član povjerenstva)
Committee memberZlatko Mihalić (član povjerenstva)
Committee memberVišnja Vrdoljak (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Chemistry)
Zagreb
Defense date and country2016-03-23, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Abstract
Nikal(II) u kompleksnim spojevima [Ni4L4(R1OH)n(R2OH)4-n] (n=0–4, R1=CH3–, R2=C2H5–) s ONO tridentatnim ligandima tvori kubansku strukturu Ni4O4 čija simetrija bitno utječe na magnetska svojstva dotičnih kompleksa. Četiri koordinacijska mjesta u kompleksu popunjena su molekulama otapala (metanol ili etanol), po jedno na svakom ionu Ni(II), a njihova zastupljenost ovisi o uvjetima sinteze. Kompleksni spojevi nikla priređeni su solvotermalnim reakcijama Ni(OAc)2∙4H2O, Schiffove baze (L) i metanola odnosno etanola. U okviru ovog diplomskog rada istražen je utjecaj otapala na tijek kemijskih reakcija te strukture dobivenih kompleksa, provođenjem kvantno-kemijskih računâ korištenjem teorije funkcionala gustoće i Grimmeove D3 korekcije za disperzne sile. Izračunom vibracijskih frekvencija izračunate su i standardne Gibbsove energije stvaranja kompleksa prema kojima je određena njihova relativna stabilnost. Uz to je provedena i simulacija molekularne dinamike na najstabilnijem tetranuklearnom kompleksu Ni(II) kako bi se detaljnije ispitala kemodinamika kubanske strukture Ni4O4.
Abstract (english)
Nickel(II) complexes of type [Ni4L4(R1OH)n(R2OH)4-n] (n=0–4, R1=CH3–, R2=C2H5–) with ONO tridentate ligands form a cubane-like Ni4O4 structure whose symmetry considerably dictates the magnetic properties of described complexes. Four coordination sites in complex are bonded with solvent molecules (methanol or ethanol) and their ratio depends on the conditions of synthesis. Previously mentioned Ni(II) complexes were synthesized via solvothermal reactions of Ni(OAc)2∙4H2O, Schiffs base and methanol or ethanol. In this thesis the solvent effect on synthetic route and structure properties of complexes was examined by quantum-chemical calculations based on density field theory along with the newest revision of Grimmes D3 correction for dispersion interactions. In addition, standard Gibbs free energies of formation of respective complexes were calculated from theoretically determined vibrational frequencies and used to describe relative stabilities of examined Ni(II) complexes. Furthermore, simulation of molecular dynamics was performed on the most stable tetranuclear nickel(II) complex so that the motion of cubane-like Ni4O4 structure can be in detail described.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:217:050425
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: 2018-03-23
Terms of useLicence In copyright icon
Created on2017-03-23 09:25:27