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
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.
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
VIRTA submission year: 2022
JUFO rating: 1
