Towards the chemical control of molecular packing: syntheses and crystal structures of three trans-[NiL4(NCS)2] complexes
Artikel i vetenskaplig tidskrift, 2014

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.

Hirshfeld surfaces

DFT

molecular packing

nickel(II) pyridine thiocyanate complexes

Författare

S.M. Soliman

Alexandria University

Z.B. Elzawy

Alexandria University

Morsy A.M. Abu-Youssef

Alexandria University

J. Albering

Technische Universität Graz

K. Gatterer

Chalmers University of Technology

Lars Öhrström

Chalmers, Kemi- och bioteknik, Fysikalisk kemi

S.F.A. Kettle

Centre for Ocean and Atmospheric Sciences

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

20525206 (ISSN) 20525192 (eISSN)

Vol. 70 1 115-125

Ämneskategorier

Kemi

DOI

10.1107/S2052520613034665