Towards the chemical control of molecular packing: syntheses and crystal structures of three trans-[NiL4(NCS)2] complexes

Saied M. Soliman, Z. B. Elzawy, Morsy A.M. Abu-Youssef, Jörg Albering, Karl Gatterer, L. Öhrström, S. F. A. Kettle

Publikation: Beitrag in einer FachzeitschriftArtikelBegutachtung

Abstract

Three nickel(II) isothiocyanato complexes of the formula trans-[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.
Originalspracheenglisch
Seiten (von - bis)115-125
FachzeitschriftActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
JahrgangB70
DOIs
PublikationsstatusVeröffentlicht - 2014

Fields of Expertise

  • Advanced Materials Science

Treatment code (Nähere Zuordnung)

  • Basic - Fundamental (Grundlagenforschung)
  • Theoretical
  • Experimental

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