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KRISTALOGRAFSKO, SPEKTROSKOPSKO I RAČUNARSKO ISPITIVANJE KOMPLEKSA CINKA SA 2,2'-DIPIRIDILAMINOM I ANJONOM FURANDIKARBOKSILNE KISELINE
CRYSTALLOGRAPHIC, SPECTROSCOPIC AND COMPUTATIONAL STUDY OF ZINC COMPLEX WITH 2,2'-DIPYRIDYLAMINE AND ANION OF FURANDICARBOXYLIC ACID
dc.creator | Radovanović, Lidija | |
dc.creator | Malenov, Dušan | |
dc.creator | Rogan, Jelena | |
dc.date.accessioned | 2023-10-24T07:21:36Z | |
dc.date.available | 2023-10-24T07:21:36Z | |
dc.date.issued | 2023 | |
dc.identifier.isbn | 978-86-912959-6-7 | |
dc.identifier.issn | 0354-5741 | |
dc.identifier.uri | http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6717 | |
dc.description.abstract | Koordinacioni polimeri intenzivno se proučavaju zbog svojih različitih strukturnih oblika i brojnih mogućnosti primene [1]. Anjoni 2,5-furandikarboksilne kiseline (H2fdc), biološkog porekla, odlični su mostovni ligandi za sintezu koordinacionih polimera zbog strukturne sličnosti sa anjonima tereftalne kiseline [1]. Polimerni kompleks [Zn(fdc)(dipya)]·H2O, 1, sa 2,2'-dipiridilaminom (dipya) i dianjonom H2fdc sintetisan je u obliku monokristala i okarakterisan rendgenskom strukturnom analizom i FTIR-spektroskopijom, kao i proračunom nekovalentnih interakcija. Atomi Zn nalaze se u deformisanom tetraedarskom okruženju koje čine helatno koordinirani dipya-ligand i dva bis-monodentatno koordinirana fdc2–-liganda. Zbog mostovnog načina koordinacije fdc, strukturni fragmenti formiraju polimerne cik- cak lance, dok je supramoleksulsko 3D umrežavanje postignuto preko mnogobrojnih nekovalentnih interakcija. Izračunate Hiršfildove površine i odgovarajući 2D grafički prikazi otisaka nekovalentnih interakcija za monomernu jedinku kompleksa 1 pokazuju da atom metala ne učestvuje u uspostavljanju interakcija. Dve tetraedarske jedinke povezane su prvenstveno kombinacijom C–H···O i π–π interakcija, čija energija, izračunata B3LYP-D3/def2-SVP metodom, iznosi –20,75 kcal/mol, dok je dodatno povezivanje omogućeno preko C–H···π i C–H···O interakcija (–14,04 kcal/mol). Dalja stabilizacija postignuta je vodoničnim vezama između nekoordiniranog molekula vode sa dipya- (–10,88 kcal/mol) i fdc-ligandima (–6,87 kcal/mol). Kristalografski podaci: C16H13N3O6Zn, Mr = 408,7, rombičan kristalni sistem, prostorna grupa C2221, a = 5,7164(11), b = 18,986(4), c = 15,248(3) Å, V = 1654,9(6) Å3, Z = 4, F(000) = 832, ρx = 1,64 g cm–3, µ(MoKα) = 1,524 mm–1. Utačnjavanje sa F2 (123 parametara) dalo je R1 = 0,0217, wR2 = 0,0511, S = 1,083 za sve podatke i R1 = 0,0203 za 1455 uočenih refleksija sa I ≥ 2σ(I). | sr |
dc.description.abstract | Coordination polymers (CPs) have received significant attention due to their structural diversities and numerous possible applications [1]. The anions of bio-based 2,5- furandicarboxylic acid (H2fdc) are versatile bridging ligands for the synthesis of CPs because of the structural similarity to the anions of terephthalic acid [1]. The single crystals of CP with 2,2’-dipyridylamine (dipya) and dianion of H2fdc, [Zn(fdc)(dipya)]·H2O, 1, have been synthesized and characterized by single-crystal X-ray diffraction and FTIR spectroscopy, together with compu-tational analysis of noncovalent interactions. Zn centers are situated in a deformed tetrahedral environment consisting of one chelate dipya and two bis-monodentate fdc2– ligands. Due to the bridging role of fdc, the structural fragments form polymeric zigzag chains, while the 3D supramolecular net-work is established through numerous noncovalent interactions. The Hirshfeld surface and corresponding 2D fingerprint plots of noncovalent in-teractions for monomer unit of 1 show non-involvement of metal center in any of the interactions. Two tetrahedral units interact primarily via the com-bination of C–H O and stacking interactions, with B3LYP-D3/def2-SVP interaction energy of –20.75 kcal/mol, while another contact is established through C–H···π and C–H···O interactions (–14.04 kcal/mol). Additional stabilization is provided by hydrogen bonds of uncoordinated water molecule with dipya (–10.88 kcal/mol) and fdc ligands (–6.87 kcal/mol). Crystal data: C16H13N3O6Zn, Mr = 408.7, orthorhombic system, space group C2221, a = 5.7164(11), b = 18.986(4), c = 15.248(3) Å, V = 1654.9(6) Å3, Z = 4, F(000) = 832, ρx = 1.64 g cm–3, µ(MoKα) = 1.524 mm–1. The refinement on F2 (123 parameters) yielded R1 = 0.0217, wR2 = 0.0511, S = 1.083 for all data, and R1 = 0.0203 for 1455 observed reflections with I ≥ 2σ(I). | sr |
dc.language.iso | sr | sr |
dc.publisher | Beograd : Srpsko kristalografsko društvo | sr |
dc.rights | openAccess | sr |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source | Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023 | sr |
dc.title | KRISTALOGRAFSKO, SPEKTROSKOPSKO I RAČUNARSKO ISPITIVANJE KOMPLEKSA CINKA SA 2,2'-DIPIRIDILAMINOM I ANJONOM FURANDIKARBOKSILNE KISELINE | sr |
dc.title | CRYSTALLOGRAPHIC, SPECTROSCOPIC AND COMPUTATIONAL STUDY OF ZINC COMPLEX WITH 2,2'-DIPYRIDYLAMINE AND ANION OF FURANDICARBOXYLIC ACID | sr |
dc.type | conferenceObject | sr |
dc.rights.license | BY | sr |
dc.citation.epage | 67 | |
dc.citation.spage | 66 | |
dc.identifier.fulltext | http://TechnoRep.tmf.bg.ac.rs/bitstream/id/18189/bitstream_18189.pdf | |
dc.identifier.rcub | https://hdl.handle.net/21.15107/rcub_technorep_6717 | |
dc.type.version | publishedVersion | sr |