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Similar Coordination – Different Dimensionality: Synthesis, Single Crystal Structures, and Theoretical Studies of Hydrogen‐bonded {[Ca(H 2 O) 2 L 4 ]I 2 } n/∞ (1: L = CH 3 COOC 2 H 5 , n = 1; 2: L = OC 4 H 8 , n = 2)
Author(s) -
Fromm Katharina M.,
Bernardinelli Gérald,
MayorLópez M.J.,
Weber J.,
Goesmann Helmut
Publication year - 2000
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/1521-3749(200007)626:7<1685::aid-zaac1685>3.0.co;2-m
Subject(s) - chemistry , bipyramid , crystallography , coordination sphere , coordination number , coordination polymer , iodide , tetragonal crystal system , hydrogen bond , crystal structure , cationic polymerization , molecule , pentagonal bipyramidal molecular geometry , stereochemistry , polymer chemistry , ion , inorganic chemistry , organic chemistry
CaI 2 (H 2 O) 2 reacts with O‐donor ligands L to yield coordination compounds of the type {[Ca(H 2 O) 2 L 4 ]I 2 } n/∞ , ( 1 : L = CH 3 COOC 2 H 5 , 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(H 2 O) 2 L 4 ] 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 μ 2 ‐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 .