Publication Date:
2014-01-16
Description:
Three nickel(II) isothiocyanato complexes of the formulatrans-[NiL4(NCS)2] (L= ethylisonicotinate, methylisonicotinate and 4-benzoylpyridine) have been prepared: [Ni(ethylisonicotinate)4(NCS)2] (I), [Ni(methylisonicotinate)4(NCS)2] (II) and [Ni(4-benzoylpyridine)4(NCS)2] (III). All three complexes are monomeric and have a distorted octahedral geometry around NiII. Despite their apparent molecular similarity, the crystal density of (III) (1.454 g cm−3) is significantly higher than that of (I) and (II) (both 1.408 g cm−3), suggesting that the molecular packing is most efficient in (III). A study of the molecular Hirshfeld surfaces, together with density functional theory (DFT) calculations, provide insights into the origin of the molecular packing features, and it is suggested that the greater crystal density of (III) results from smaller intermolecular electrostatic repulsions.
Print ISSN:
2052-5192
Electronic ISSN:
2052-5206
Topics:
Chemistry and Pharmacology
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Geosciences
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Physics