PUMA publications for /tag/proton%20chelate;mol%20optimized%20methyl%20fluxionalityWed Jun 15 11:26:56 CEST 2022Journal of Organometallic Chemistry1-2218--226Dimethylplatinum(II) and tetramethylplatinum(IV) complexes of 1-methyl-(2-alkylthiomethyl)-1H-benzimidazoles: Experimental and DFT-calculated structures and NMR spectra6552002NMR;crystal alkylthiomethyl benzimidazole chelate chelate;mol fluxionality methyl mol optimized platinum prepn prepn;DFT proton structure (L)PtMen where [n = 2, 4; L = mmb = [1-methyl-(2-methylthiomethyl)-1H-benzimidazole], mtb = [1-methyl-(2-tert-butylthiomethyl)-1H-benzimidazole]] were characterized by x-ray crystallog. [except for (mmb)PtMe2] and by 1H and 195Pt NMR spectroscopy. The tetramethylplatinum(IV) complexes exhibit a variable degree of dynamic 1H NMR behavior due to the mobility at the thioether S atom in the nonplanar five-membered chelate ring, as supported by structural anal. D.-functional theory (DFT) calcns. were used to reproduce the structural features and the 1H NMR chem. shifts. In comparison with other late transition metal complexes of these N-S chelate ligands the Me4Pt and esp. the Me2Pt compds. exhibit a relatively stronger preference of the metal for the S donor. [on SciFinder(R)]Mon Jul 15 13:41:23 CEST 2019Journal of Organometallic Chemistry1-2218--226Dimethylplatinum(II) and tetramethylplatinum(IV) complexes of 1-methyl-(2-alkylthiomethyl)-1H-benzimidazoles: Experimental and DFT-calculated structures and NMR spectra6552002NMR;crystal alkylthiomethyl benzimidazole chelate chelate;mol fluxionality methyl mol optimized platinum prepn prepn;DFT proton structure (L)PtMen where [n = 2, 4; L = mmb = [1-methyl-(2-methylthiomethyl)-1H-benzimidazole], mtb = [1-methyl-(2-tert-butylthiomethyl)-1H-benzimidazole]] were characterized by x-ray crystallog. [except for (mmb)PtMe2] and by 1H and 195Pt NMR spectroscopy. The tetramethylplatinum(IV) complexes exhibit a variable degree of dynamic 1H NMR behavior due to the mobility at the thioether S atom in the nonplanar five-membered chelate ring, as supported by structural anal. D.-functional theory (DFT) calcns. were used to reproduce the structural features and the 1H NMR chem. shifts. In comparison with other late transition metal complexes of these N-S chelate ligands the Me4Pt and esp. the Me2Pt compds. exhibit a relatively stronger preference of the metal for the S donor. [on SciFinder(R)]proton chelate;mol optimized methyl fluxionalityCommunity for tag(s) proton chelate;mol optimized methyl fluxionality