jp075456i_si_002.cif (10.24 kB)
Topological Features of Both Electron Density and Electrostatic Potential in the Bis(thiosemicarbazide)zinc(II) Dinitrate Complex
dataset
posted on 2007-12-27, 00:00 authored by Sladjana B. Novaković, Goran A. Bogdanović, Bernard Fraisse, Nour Eddine Ghermani, Nouzha Bouhmaida, Anne Spasojević-de BiréThe experimental electron density of the bis(thiosemicarbazide)zinc(II) dinitrate complex, [Zn(CH5N3S)2](NO3)2,was studied. The Hansen−Coppens multipole model was used to extract the electron density from
high-resolution X-ray diffraction data collected at 100 K. Careful strategies were designed for the electron
density refinements regarding the charge transfer between the anionic and the cationic parts of the complex.
Particular attention was also paid to the treatment of the electron density of the zinc atom interacting with
two thiosemicarbazide ligands in a tetrahedral coordination. Nevertheless, the filled 3d valence shell of Zn
was found unperturbed, and only the 4s shell was engaged in the metal−ligand interaction. Topological
properties of both electron density and electrostatic potential, including kinetic and potential energy densities,
and atomic charges were reported to quantify a metal−ligand complex with particular Zn−S and Zn−N
bonds and hydrogen-bonding features. Chemical activities were screened through the molecular surface on
which the three-dimensional electrostatic potential function was projected. The experimental results were
compared to those obtained from gas-phase quantum calculations, and a good agreement was reached between
these two approaches. Finally, among other electrostatic potential critical points, the values at the maxima
corresponding to the nuclear sites were used as indices of the hydrogen-bonding capacity of the
thiosemicarbazide ligand.