Topological features of both electron density and electrostatic potential in the bis(thiosemicarbazide)zinc(II) dinitrate complex.
The 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.
Novaković
Sladjana B
SB
Laboratory of Theoretical Physics and Condensed Matter Physics, VINCA Institute of Nuclear Sciences, P.O. Box 522, 11001 Belgrade, Serbia.
Bogdanović
Goran A
GA
Fraisse
Bernard
B
Ghermani
Nour Eddine
NE
Bouhmaida
Nouzha
N
Spasojević-de Biré
Anne
A
D018360:Crystallography, X-Ray; D004583:Electrons; D006860:Hydrogen Bonding; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D009566:Nitrates / Q000737:chemistry; D009942:Organometallic Compounds / Q000737:chemistry*; D012663:Semicarbazides / Q000737:chemistry*; D055672:Static Electricity
D008024:Ligands; D009566:Nitrates; D009942:Organometallic Compounds; D012663:Semicarbazides; C405862:bis(thiosemicarbazide-S,N)zinc(II) dinitrate