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 editors: Hirva, Pipsa; Jääskeläinen, Sirpa; Gayfullina, Rezeda; Korhonen, Henna; Koshevoy, Igor O.

Journal or series: Solid State Sciences

ISSN: 1293-2558

eISSN: 1873-3085

Publication year: 2022

Publication date: 14/04/2022

Volume: 128

Article number: 106885

Publisher: Elsevier

Publication country: France

Publication language: English

DOI: https://doi.org/10.1016/j.solidstatesciences.2022.106885

Publication open access: Openly available

Publication channel open access: Partially 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.

Keywords: coordination complexes; copper; crystallisation (passive); solvents; density functional theory

Free keywords: Copper complex; Imidazole; Cyano; Solvent effect; DFT; QTAIM

Contributing organizations

Ministry reporting: Yes

Preliminary JUFO rating: 1

Last updated on 2022-17-06 at 10:20