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- W1994605408 abstract "CaI2(H2O)2 reacts with O-donor ligands L to yield coordination compounds of the type {[Ca(H2O)2L4]I2}n/∞, (1: L = CH3COOC2H5, n = 1; 2: L = THF, n = 2). Both compounds feature a coordination number of six around the calcium atom with two water molecules in axial positions and four ligands L in equatorial positions of a tetragonal bipyramid. Due to only a slight variation in the arrangement of the cationic units [Ca(H2O)2L4]2+, hydrogen bonds can be built up between them and the iodide anions in different ways in order to lead to a one-dimensional polymer for 1 and a two-dimensional polymer for 2. Density functional theory calculations provide useful informations on the involved orbitals on the μ2-bridging iodide and on the structure of the systems, leading to a small H–I–H angle of 71.2° in 1 compared to a large H–I–H angle of 121.8° in 2. Gleiche Koordination – Verschiedene Dimensionalität: Synthese, Kristallstruktur und Theoretische Untersuchungen von H-verbrückten {[Ca(H2O)2L4]I2}n/∞ (1: L = CH3COOC2H5, n = 1; 2: L = OC4H8, n = 2) CaI2(H2O)2 bildet mit O-Donorliganden L Koordinationsverbindungen des Typs {[Ca(H2O)2L4]I2}n/∞, (1: L = Ethylacetat, n = 1; 2: L = THF, n = 2). Beide Verbindungen weisen die Koordinationszahl sechs für das Calciumatom auf, mit den Wassermolekülen in den axialen und den Liganden L in den äquatorialen Positionen einer tetragonalen Bipyramide. Durch eine geringfügige Änderung in der Anordnung der kationischen Einheiten [Ca(H2O)2L4]2+ zueinander können Wasserstoffbrücken zu den Iodidanionen auf unterschiedliche Art und Weise aufgebaut werden und so eine eindimensionale Kettenstruktur für 1 und ein zweidimensionales Polymer für 2 ausbilden. Dichtefunktional-Berechnungen geben Hinweise auf die beteiligten Orbitale der Iodidionen und die Struktur der Systeme, die zu einem kleinen H–I–H-Winkel von 71.2° in 1 und einem grossen H–I–H-Winkel von 121.8° in 2 führen." @default.
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- W1994605408 date "2000-07-01" @default.
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- W1994605408 title "Similar Coordination - Different Dimensionality: Synthesis, Single Crystal Structures, and Theoretical Studies of Hydrogen-bonded {[Ca(H2O)2L4]I2}n/∞ (1: L = CH3COOC2H5, n = 1; 2: L = OC4H8, n = 2)" @default.
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