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

S.M. Soliman ; Z.B. Elzawy ; M.A.M. Abu-Youssef ; J. Albering ; K. Gatterer ; Lars Öhrström (Institutionen för kemi- och bioteknik, Fysikalisk kemi) ; S.F.A. Kettle
Acta crystallographica Section B, Structural science, crystal engineering and materials (2052-5192). Vol. 70 (2014), 1, p. 115-125.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: nickel(II) pyridine thiocyanate complexes, molecular packing, Hirshfeld surfaces, DFT

Denna post skapades 2014-01-17. Senast ändrad 2014-11-10.
CPL Pubid: 192750


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Institutioner (Chalmers)

Institutionen för kemi- och bioteknik, Fysikalisk kemi (2005-2014)



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