0000000001306301
AUTHOR
Sirpa Jääskeläinen
showing 22 related works from this author
Tunable Interaction Strength and Nature of the S···Br Halogen Bonds in [(Thione)Br2] Systems
2015
The strength and nature of the S···Br and Br···Br interactions were systematically tuned by altering the electron donor properties of the thione group. Three new halogen-bonded compounds, [(N-methylbenzothiazole-2-thione)Br2]·0.5CH2Cl2 (1), [(2(3H)-benzothiazolethione)Br2] (2), and [(2-benzimidazolethione)Br]·[Br3] (3), were synthesized and studied structurally by using X-ray crystallography and computationally by using charge density analysis based on QTAIM calculations. Analysis of the interaction strength indicated a formation of surprisingly strong S···Br halogen bonds in 1 (−104 kJ mol–1, and RBrS = 0.64) and 2 (−116 kJ mol–1, and RBrS = 0.63) with a substantial covalent contribution. …
Inter- and intramolecular non-covalent interactions in 1-methylimidazole-2-carbaldehyde complexes of copper, silver, and gold
2014
Abstract Three new imidazole compounds, [CuBr2(mimc)2] (1), [Ag(mimc)2][CF3SO3] (2), and [AuCl3(mimc)] (3) (mimc = 1-methylimidazole-2-carbaldehyde), have been synthesized, structurally characterized, and further analyzed using the QTAIM analysis. The compounds exhibit self-assembled 3D networks arising from intermolecular non-covalent interactions such as metallophilic interactions, metal-π contacts, halogens–halogen interactions, and hydrogen bonds. These weak interactions have a strong impact on the coordination sphere of the metal atoms and on the packing of compounds 1, 2, and 3.
Solvent directs the dimensionality of Cu-dicyanoimidazoles
2022
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…
Role of C–H···Au and Aurophilic Supramolecular Interactions in Gold–Thione Complexes
2014
The role of noncovalent gold–hydrogen and aurophilic interactions in the formation of extended molecular systems of gold complexes was studied. Three new gold compounds with a heterocyclic thione ligand N-methylbenzothiazole-2-thione (mbtt), namely, [AuCl(mbtt)] (1), [AuBr(mbtt)] (2), and [Au(mbtt)2][AuI2]1–n[I3]n (3), were synthesized and characterized. The halide ligand had a considerable effect on the complex structures and thus to noncovalent contacts. Intermolecular C–H···Au and aurophilic Au···Au contacts were the dominant noncovalent interactions in structures 1–3 determining the supramolecular arrays of the gold complexes. In 1 and 2, unusual intermolecular C–H···Au gold–hydrogen co…
Persistence of oxidation state III of gold in thione coordination
2017
Ligands N,N'-tetramethylthiourea and 2-mercapto-1-methyl-imidazole form stable Au(III) complexes [AuCl3(N,N'-tetramethylthiourea)] (1) and [AuCl3(2-mercapto-1-methyl-imidazole)] (2) instead of reducing the Au(III) metal center into Au(I), which would be typical for the attachment of sulfur donors. Compounds 1 and 2 were characterized by spectroscopic methods and by X-ray crystallography. The spectroscopic details were explained by simulation of the UV-Vis spectra via the TD-DFT method. Additionally, computational DFT studies were performed in order to find the reason for the unusual oxidation state in the crystalline materials. The preference for Au(III) can be explained via various weak in…
Activation of the Cyano Group at Imidazole via Copper Stimulated Alcoholysis
2019
Reactions of 4,5-dicyano-1-methylimidazole with CuX2 (X = Cl, Br) in alcohol solvents (ethanol and methanol) resulted in the formation of Cu(II) carboximidate complexes [CuCl2(5- cyano-4-C(OEt)N-1-methylimidazole)(EtOH)] (1), [Cu2(µ
Modification of the supramolecular structure of [(thione)IY] (Y = Cl, Br) systems by cooperation of strong halogen bonds and hydrogen bonds
2015
Four interhalogen complexes of heterocyclic thione ligands N-methylbenzothiazole-2-thione (mbtt) and 2(3)H-benzothiazole-thione (btt) with strong and tunable S⋯I halogen bonds were synthesized and characterized by X-ray single crystal diffraction. The study of the strength and nature of the interactions was supported by computational analysis using the Quantum Theory of Atoms in Molecules (QTAIM). Halogen bond and hydrogen bond directed self-assemblies of thione compounds were efficiently modified by the changes in the halogen bond donor and acceptor structures. In structures [(mbtt)ICl] (1) and [(mbtt)IBr] (2) the interplay of halogen bonds and hydrogen bonds between the thione hydrogens a…
Benzothiazolethione complexes of coinage metals: from mononuclear complexes to clusters and polymers
2019
Abstract The reactions of 2(3H)-benzothiazolethione (Hbtt) with [AuCl(tetrahydrothiophene)] and CuBr2 were studied, and found to yield a tetranuclear cluster compound [Au(btt)]4 [1] and a polymeric structure [CuBr(btt-btt)]n.nTHF (2). Crystallographic and spectroscopic methods were used for the characterization. In 1, the monoanionic ligand acted as a bidentate bridging N,S-donor giving a molecular cluster structure of an asymmetric coordination isomer. In the formation of 2, the ligand was dimerized by forming a S–S bond after deprotonation, and coordination via nitrogen donors to metal atoms took place leading to a polymeric structure. To clarify the diversity of reactions of Hbtt with co…
Halogen bonds with coordinative nature: halogen bonding in a S–I+–S iodonium complex†
2015
A detailed study of unexpectedly strong iodonium–sulfur halogen bonds in [I(2-imidazolidinethione)2]+ is presented. The interactions are characterized by single-crystal X-ray diffraction, charge density analysis based on QTAIM calculations, mass spectrometry, and NMR spectroscopy. The results, small RIS = 0.7 and high interaction energy of −60 kJ mol−1, support a coordinative nature of the halogen bond between the iodonium ion and the sp2 hybridized sulfur atoms.
CCDC 1921770: Experimental Crystal Structure Determination
2019
Related Article: Rezeda Gayfullina, Sirpa Jääskeläinen, Igor O. Koshevoy, Pipsa Hirva|2019|Inorganics|7|87|doi:10.3390/inorganics7070087
CCDC 1921768: Experimental Crystal Structure Determination
2019
Related Article: Rezeda Gayfullina, Sirpa Jääskeläinen, Igor O. Koshevoy, Pipsa Hirva|2019|Inorganics|7|87|doi:10.3390/inorganics7070087
CCDC 1921769: Experimental Crystal Structure Determination
2019
Related Article: Rezeda Gayfullina, Sirpa Jääskeläinen, Igor O. Koshevoy, Pipsa Hirva|2019|Inorganics|7|87|doi:10.3390/inorganics7070087
CCDC 1012801: Experimental Crystal Structure Determination
2015
Related Article: Laura Koskinen, Sirpa Jääskeläinen, Pipsa Hirva, Matti Haukka|2015|Cryst.Growth Des.|15|1160|doi:10.1021/cg501482u
CCDC 2115418: Experimental Crystal Structure Determination
2022
Related Article: Pipsa Hirva, Sirpa Jääskeläinen, Rezeda Gayfullina, Henna Korhonen, Igor O. Koshevoy|2022|Solid State Sciences|128|106885|doi:10.1016/j.solidstatesciences.2022.106885
CCDC 1900285: Experimental Crystal Structure Determination
2019
Related Article: Sirpa Jääskeläinen, Laura Koskinen, Matti Haukka, Pipsa Hirva|2019|Solid State Sciences|97|105980|doi:10.1016/j.solidstatesciences.2019.105980
CCDC 1499191: Experimental Crystal Structure Determination
2017
Related Article: Sirpa Jääskeläinen, Laura Koskinen, Matti Kultamaa, Matti Haukka, Pipsa Hirva|2017|Solid State Sciences|67|37|doi:10.1016/j.solidstatesciences.2017.03.008
CCDC 1900284: Experimental Crystal Structure Determination
2019
Related Article: Sirpa Jääskeläinen, Laura Koskinen, Matti Haukka, Pipsa Hirva|2019|Solid State Sciences|97|105980|doi:10.1016/j.solidstatesciences.2019.105980
CCDC 1012800: Experimental Crystal Structure Determination
2015
Related Article: Laura Koskinen, Sirpa Jääskeläinen, Pipsa Hirva, Matti Haukka|2015|Cryst.Growth Des.|15|1160|doi:10.1021/cg501482u
CCDC 1012799: Experimental Crystal Structure Determination
2015
Related Article: Laura Koskinen, Sirpa Jääskeläinen, Pipsa Hirva, Matti Haukka|2015|Cryst.Growth Des.|15|1160|doi:10.1021/cg501482u
CCDC 2115419: Experimental Crystal Structure Determination
2022
Related Article: Pipsa Hirva, Sirpa Jääskeläinen, Rezeda Gayfullina, Henna Korhonen, Igor O. Koshevoy|2022|Solid State Sciences|128|106885|doi:10.1016/j.solidstatesciences.2022.106885
CCDC 796465: Experimental Crystal Structure Determination
2017
Related Article: Sirpa Jääskeläinen, Laura Koskinen, Matti Kultamaa, Matti Haukka, Pipsa Hirva|2017|Solid State Sciences|67|37|doi:10.1016/j.solidstatesciences.2017.03.008
CCDC 1921767: Experimental Crystal Structure Determination
2019
Related Article: Rezeda Gayfullina, Sirpa Jääskeläinen, Igor O. Koshevoy, Pipsa Hirva|2019|Inorganics|7|87|doi:10.3390/inorganics7070087