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



Publication year2022

Publication date14/04/2022


Article number106885


Publication countryFrance

Publication languageEnglish


Publication open accessOpenly available

Publication channel open accessPartially open access channel

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


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