Strukturna i magnetska analiza koordinacijskih spojeva bakra(II) s L-homoserinom i 1,10-fenantrolinom u čvrstom stanju

master's thesis

• Title (english): Structural and magnetic analysis of copper(II) coordination compounds with L-homoserine and 1,10-phenanthroline in solid state
• Author: Marta Šimunović
• Mentor: Biserka Prugovečki (mentor)
• Mentor: Dijana Žilić (mentor)
• Committee member: Iva Juranović Cindrić (predsjednik povjerenstva)
• Committee member: Dubravka Matković-Čalogović (član povjerenstva)
• Committee member: Biserka Prugovečki (član povjerenstva)
• Committee member: Ines Primožič (član povjerenstva)
• Granter: University of Zagreb; Faculty of Science; (Department of Chemistry); Zagreb
• Defense date and country: 2021-02-26, Croatia
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Chemistry

Abstract

Analizirani su trans-Cu(μ-L-Hser)(L-Hser)n (1), [Cu(L-Hser)(H2O)(phen)]2SO4·6H2O (2) i {[Cu(μ-L-Hser)(H2O)(phen)][Cu(μ-L-Hser)(phen)]SO4·6H2O}n (3) (L-Hser = L-homoserinat, phen = 1,10-fenantrolin). Rendgenskom difrakcijom na jediničnom kristalu pokazano je da su 1 i 3 1D koordinacijski polimeri s bakrovim(II) atomima premošćenim preko hidroksilne (1) ili karboksilatne skupine (3) L-homoserinata dok spoj 2 sadrži diskretne komplekse. Koordinacijski poliedar u kompleksu 1 je kvadratna piramida. Asimetrijska jedinica spojeva 2 i 3 sadrži četiri kompleksna kationa, dva sulfatna aniona i 12 kristalizacijskih molekula vode. Koordinacijski poliedar u svim kompleksnim kationima spoja 2 te u tri kompleksna kationa spoja 3 je kvadratna piramida dok je u četvrtom kompleksnom kationu spoja 3 izduženi oktaedar. Elektronskom paramagnetskom rezonancijom (EPR) i računalnim simulacijama dobiva se za g-tenzor bakrovog nesparenog elektrona 𝑔𝑥 ≈𝑔𝑦< 𝑔𝑧 što znači da je nespareni elektron lokaliziran u 𝑑𝑥2−𝑦2 orbitali u svim kompleksima. EPR rezultati upućuju na tri moguće lokalne geometrije oko bakra(II), izduženi oktaedar, kvadratnu piramidu ili kvadratnu planarnu. Istraživani kompleksi pokazuju paramagnetsko ponašanje.

Abstract (english)

Compounds trans-Cu(μ-L-Hser)(L-Hser)n (1), [Cu(L-Hser)(H2O)(phen)]2SO4·6H2O (2) and {[Cu(μ-L-Hser)(H2O)(phen)][Cu(μ-L-Hser)(phen)]SO4·6H2O}n (3) (L-Hser = L-homoserinate, phen =1,10-phenanthroline) were analysed. Single-crystal X-ray diffraction has shown that 1 and 3 are 1D coordination polymers with copper(II) atoms bridged by the hydroxyl (1) or the carboxylate group (3) of L-homoserinate while 2 is discrete complex. Coordination polyhedron of complex 1 is square pyramid. The asymmetric unit of compounds 2 and 3 is composed of four symmetrically independent complex cations, two sulfate anions and 12 crystallization water molecules. Coordination polyhedra in all symmetrically independent complex cations in 2 and in three complex cations in 3 is a square pyramid, while the coordination polyhedron in the fourth cation in 3 is an elongated octahedron. Electron paramagnetic resonance (EPR) and computer simulations gave the g-tensor of the copper unpaired electron, gx ≈ gy < gz pointing that the unpaired electron is localized in the 𝑑𝑥2−𝑦2 orbital in all complexes. EPR results indicate three possible local geometries around copper(II)- an elongated octahedron, square pyramid or square planar. All complexes demonstrate paramagnetic behaviour.

• Keywords: EPR spektroskopija; kompleksi Cu(II); koordinacijski polimeri; rendgenska strukturna analiza; ternarni koordinacijski spojevi.
• Keywords (english): coordination polymers; Cu(II) complexes; EPR spectroscopy; ternary coordination compounds; X-ray structural analysis
• Language: croatian
• URN:NBN: urn:nbn:hr:217:928826
• Project: Number: IP-2018-01-3168; Title: Studija važnosti spinskih međudjelovanja kao osnova za nove pristupe u istraživanju materijala; Acronym: SPES; Leader: Marina Ilakovac-Kveder; Jurisdiction: Croatia; Funder: HRZZ; Funding stream: IP
• Project: Number: IP-2014-09-4274; Title: Esencijalni metalni ioni u proteinima iz Heliobacter pylori i modelnim spojevima-struktura u funkcija/svojstvo; Title: Essential metal ions in Helicobacter pylori proteins and model complexes – structure and function/property; Acronym: ProtModStruct; Leader: Dubravka Matković-Čalogović; Jurisdiction: Croatia; Funder: HRZZ; Funding stream: IP
• Study programme: Title: 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 resource: Text
• File origin: Born digital
• Access conditions: Open access
• Created on: 2021-03-17 12:06:03