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Teorijsko proučavanje strukturnih i elektronskih uticaja na magnetne osobine kompleksa prelaznih metala

Theoretical investigation of structural and electronic influences on the magnetic properties of transition metal complexes

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2013
Disertacija.pdf (3.931Mb)
Author
Perić, Marko R.
Mentor
Gruden-Pavlović, Maja
Committee members
Grubišić, Sonja
Anđelković, Katarina
Zlatar, Matija
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Abstract
U okviru ove doktorske disertacije analizirane su magnetne osobine mononuklearnih i binuklearnih kompleksa prve serije prelaznih metala LF-DFT i DFT metodama. Poznavanje magnetnih osobina kompleksnih jedinjenja omogućuje predviđanje i dizajniranje molekula sa traženim svojstvima koja se mogu iskoristiti za skladištenje informacija na kvantnom nivou. Molekulski magneti, tj. mononuklearni sistemi sa velikom vrednošću magnetne anizotropije nalaze se u žiži interesovanja s obzirom na njihovu potencijalnu primenu u kvantnom računarstvu. Analizom faktora koji određuju magnetna svojstva u mononuklearnim kompleksima pronašli smo već sintetisani kompleksni jon [NiCl3(Hdabco)2]+ (dabco=1,4-diazabicyclo[2.2.2]-octane) sa veoma velikom vrednosti aksijalnog parametra cepanja, D. Osnovni uzrok ovako velikih vrednosti predstavlja interakcija između dx 2 -y 2 i dxy Magnetna kuplovanja između paramagnetnih centara u binuklearnim kompleksima analizirana su BS (Broken Symmetry) DFT metodom. U svim slučaj...evima jačina magnetnih interakcija zavisi od elektronske strukture metala, kao i od prirode i orijentacije mostnih liganada. orbitala. Efekti Jahn-Teller-ove distorzije, koji deluju nasuprot spin-orbitalnom kuplovanju, umanjeni su prisustvom voluminoznih dabco liganada, koji se nalaze u aksijalnom položaju. Usled sternog zaklanjanja aksijalnih liganada atomi hlora u ekvatorijalnoj ravni, slabo se pomeraju jedan u odnosu na drugi. Distorzije u regiji mosta dovode do znatnog slabljenja antiferomagnetnih interakcija...

Magnetic properties of mononuclear and binuclear transition metal complexes were analyzed by the means of LF-DFT and DFT methods. The understanding of magnetic properties of metal complexes allow us to predict and design molecules with required characteristics, which can be used to store the informations on quantum level. Molecular magnets, i.e. mononuclear systems with large magnetic anisotropy value are in the focus of interest due to their potential applications in quantum computing. Through the analysis of the factors that determine the magnetic properties of mononuclear complexes, we found complex ion [NiCl3(Hdabco)2]+ (dabco=1,4-diazabicyclo[2.2.2]- octane) with very high values of axial splitting parameter, D. The main cause for such a large value lies in interactions between dx 2 -y 2 and dxy Magnetic couplings between paramagnetic centers in binuclear complexes were analyzed using Broken Symmetry (BS) DFT method. In all investigated cases the strength of magnetic interactions ...depends upon the electronic structure and the structure of bridging ligands. orbitals. The effects of Jahn-Teller distortion, which act opposed to spin-orbit coupling, are suppressed by the presence of voluminous dabco ligands, which are placed in axial position. Due to the steric hindrance of axial ligands, the chlorine atoms in equatorial plane can not move easily. The distortions in the bridge region lead to a significant weakening of antiferromagnetic interactions...

Faculty:
University of Belgrade, Faculty of Chemistry
Date:
14-03-2013
Projects:
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
Keywords:
Magnetna anizotropija / Magnetic anisotropy / Magnetna kuplovanja / DFT / LF-DFT / Binuklearni kompleksi / Magnetic couplings / DFT / LF-DFT / Binuclear complexes
[ Google Scholar ]
URI
http://eteze.bg.ac.rs/application/showtheses?thesesId=241
http://nardus.mpn.gov.rs/handle/123456789/3467
https://fedorabg.bg.ac.rs/fedora/get/o:5510/bdef:Content/download
http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=43576079

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