Browsing by Subject "DFT"

Now showing items 1-7 of 7

    • Activation of the Cyano Group at Imidazole via Copper Stimulated Alcoholysis 

      Gayfullina, Rezeda; Jääskeläinen, Sirpa; Koshevoy, Igor O; Hirva, Pipsa (MDPI AG, 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)] ...
      Tieteelliset aikakauslehtiartikkelit

    • Benzothiazolethione complexes of coinage metals: from mononuclear complexes to clusters and polymers 

      Jääskeläinen, Sirpa; Koskinen, Laura; Haukka, Matti; Hirva, Pipsa (Elsevier BV, 2019)
      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 ...
      Tieteelliset aikakauslehtiartikkelit

    • Palladium and platinum complexes of primary 2-pyridinethioamide 

      Taskinen, Iiris; Jääskeläinen, Sirpa; Koshevoy, Igor O; Hirva, Pipsa (Elsevier Masson SAS, 2023)
      Primary thioamide, 2-pyridinethioamide reacts with palladium and platinum compounds K2PdCl4, K2PtCl4 and Pd(CH3COO)2 to give the products [PdCl2(2-pyridinethioamide)].2DMF (1), [PtCl2(2-pyridinethioamide)] (2a), ...

    • Persistence of oxidation state III of gold in thione coordination 

      Jääskeläinen Sirpa; Koskinen Laura; Kultamaa Matti; Haukka Matti; Hirva Pipsa (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 ...
      info:eu-repo/semantics/article

    • Solvent directs the dimensionality of Cu-dicyanoimidazoles 

      Hirva, Pipsa; Jääskeläinen, Sirpa; Gayfullina, Rezeda; Korhonen, Henna; Koshevoy, Igor O. (Elsevier Masson SAS, 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 ...

    • Surface-Enhanced Raman Spectroscopy of Organic Molecules and Living Cells with Gold-Plated Black Silicon 

      Golubewa, Lena; Karpicz, Renata; Matulaitiene, Ieva; Selskis, Algirdas; Rutkauskas, Danielis; Pushkarchuk, Aliaksandr; Khlopina, Tatsiana; Michels, Dominik; Lyakhov, Dmitry; Kulahava, Tatsiana; Shah, Ali; Svirko, Yuri; Kuzhir, Polina (American Chemical Society (ACS), 2020)
      Black silicon (bSi) refers to an etched silicon surface comprising arrays of microcones that effectively suppress reflection from UV to near-infrared (NIR) while simultaneously enhancing the scattering and absorption of ...
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    • Synthesis and Theoretical Studies of Aromatic Azaborines 

      Hirva, Pipsa; Turhanen, Petri; Timonen, Juri M (MDPI, 2022)
      Organoboron compounds are well known for their use as synthetic building blocks in several significant reactions, e.g., palladium-catalyzed Suzuki-Miyaura cross-coupling. As an element, boron is fascinating; as part of a ...