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Packing forces in dichloridobis(3,5‐diphenyl‐1 H ‐pyrazole‐κ N 2 )cobalt(II) dichloromethane hemisolvate
Author(s) -
Nyamato George S.,
Ojwach Stephen O.,
Akerman Matthew P.
Publication year - 2014
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229614015411
Subject(s) - pyrazole , hydrogen bond , supramolecular chemistry , chemistry , density functional theory , crystallography , dichloromethane , molecule , ligand (biochemistry) , crystal structure , stereochemistry , computational chemistry , solvent , organic chemistry , biochemistry , receptor
The title compound, [CoCl 2 (C 15 H 12 N 2 ) 2 ]·0.5CH 2 Cl 2 , was crystallized from a binary mixture of dichloromethane and hexane and a dimeric supramolecular structure was isolated. The Co II centre exhibits a distorted tetrahedral geometry, with two independent pyrazole‐based ligands occupying two coordination sites and two chloride ligands occupying the third and fourth coordination sites. The supramolecular structure is supported by complementary hydrogen bonding between the pyrazole NH group and the chloride ligand of an adjacent molecule. This hydrogen‐bonding motif yields a ten‐membered hydrogen‐bonded ring. Density functional theory (DFT) simulations at the PBE/6‐311G level of theory were used to probe the solid‐state structure. These simulations suggest that the chelate undergoes a degree of conformational distortion from the lowest‐energy geometry to allow for optimal hydrogen bonding in the solid state.