Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/6551
DC FieldValueLanguage
dc.contributor.authorTamasi, Gabriellaen_us
dc.contributor.authorCarpini, Aliceen_us
dc.contributor.authorValensin, Danielaen_us
dc.contributor.authorCini, Renzoen_us
dc.date.accessioned2021-03-30T16:04:07Z-
dc.date.available2021-03-30T16:04:07Z-
dc.date.issued2015-
dc.identifier.issn0022-2860en_US
dc.identifier.urihttp://hdl.handle.net/20.500.12779/6551-
dc.description63587en_US
dc.description.abstractThe heteroaromatic base 5,6-dimethylbenzo-1,3-imidazole (DMBI) proved to be a Brönsted base in an anhydrous ethanol solution, which contained fac,trans-[Ru(CO)3Cl2]2 at 55 C in air when the DMBI:Ru molar ratio was 2:1. The reaction produced colorless anhydrous single crystals of {(HDMBI)+Cl}, C9H11ClN2, which were collected and analyzed using X-ray diffraction (XRD) techniques. A network of N–HCl hydrogen bond type interactions linking the protonated hetero-aromatic base to the chloride anions (bridging bases) stabilizes the crystal and mimics the N–HCl interactions that play important roles in CCl channel biological systems. The shortest NCl contact distance and corresponding N–HCl angle are 3.073(3) Å and 173(3), respectively. The packing is also assisted by weaker C–HCl hydrogen bond-type interactions and an extensive network of pp stacking interactions involving HDMBI+ cations. Density functional calculations at the B3LYP/6-31G⁄⁄ and /6-311++G⁄⁄ levels for models of fragments of the crystal structure allowed for the evaluation of geometric parameters, hydrogen bond-type interaction formation energies, and infrared parameters for {(HDMBI)+Cl} and {(HDMBI)+Cl(HDMBI)+}.en_US
dc.language.isoenen_US
dc.relationNoneen_US
dc.relation.ispartofJOURNAL OF MOLECULAR STRUCTUREen_US
dc.titleSynthesis, X-ray structure analysis and density functional study of an unusual anhydrous 5,6-dimethylbenzo-1,3-imidazolium(H3) chlorideen_US
dc.typeArticleen_US
dc.identifier.doi10.1016/j.molstruc.2014.09.054en_US
dc.identifier.scopus2-s2.0-84908180781en_US
dc.identifier.isiWOS:000344444100059en_US
dc.relation.volume1079en_US
dc.description.firstpage465en_US
dc.description.lastpage472en_US
dc.description.thirdmissionNot applicableen_US
item.cerifentitytypePublications-
item.grantfulltextnone-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.openairetypeArticle-
item.fulltextNo Fulltext-
crisitem.author.orcid0000-0002-6796-8863-
crisitem.author.orcid0000-0003-4187-3919-
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