A1 Journal article (refereed)
Solvent directs the dimensionality of Cu-dicyanoimidazoles (2022)


Hirva, P., Jääskeläinen, S., Gayfullina, R., Korhonen, H., & Koshevoy, I. O. (2022). Solvent directs the dimensionality of Cu-dicyanoimidazoles. Solid State Sciences, 128, Article 106885. https://doi.org/10.1016/j.solidstatesciences.2022.106885


JYU authors or editors


Publication details

All authors or editorsHirva, Pipsa; Jääskeläinen, Sirpa; Gayfullina, Rezeda; Korhonen, Henna; Koshevoy, Igor O.

Journal or seriesSolid State Sciences

ISSN1293-2558

eISSN1873-3085

Publication year2022

Publication date14/04/2022

Volume128

Article number106885

PublisherElsevier

Publication countryFrance

Publication languageEnglish

DOIhttps://doi.org/10.1016/j.solidstatesciences.2022.106885

Publication open accessOpenly available

Publication channel open accessPartially open access channel

Publication is parallel published (JYX)https://jyx.jyu.fi/handle/123456789/80765


Abstract

In this paper, we report one-pot reactions of the same reactants 4,5-dicyanoimidazole and CuI in different solvents. In pure MeCN, the reaction resulted in previously reported MOF structure [Cu(4,5-dicyanoimidazole)]n.(MeCN)0.5n (1). On the other hand, when MeCN/MeOH solvent mixture was used, a new coordination polymer [Cu(4,5-dicyanoimidazole)(MeCN)(CuI)]n (2) was formed. The crystallization yielded very different structures as determined by X-ray crystallography. In 1, the solvent molecule acetonitrile occupies the MOF pores via weak interactions, but in 2 it is coordinated to the metal center. Computational DFT calculations and topological charge density analysis were utilized to explore the different crystal structures with the focus on the role of the methanol solvent.


Keywordscoordination complexescoppercrystallisation (passive)solventsdensity functional theory

Free keywordsCopper complex; Imidazole; Cyano; Solvent effect; DFT; QTAIM


Contributing organizations


Ministry reportingYes

Reporting Year2022

JUFO rating1


Last updated on 2024-25-02 at 17:16