Estimating electron density at the bond critical point through atomic Hirshfeld surfaces

Abstract

Interatomic surfaces often carry information related to the electron distribution in a molecule or crystal, not only being a visual aid but also enabling quantitative analyses. Under certain conditions, atomic Hirshfeld surfaces present a high resemblance to the interatomic surfaces obtained through the quantum theory of atoms in molecules (QTAIM), with the advantage of being easily calculated, even for crystal structures determined at low resolutions (i.e. when a charge-density refinement is not performed). Here an empirical relation between the curvedness property of the Hirshfeld surfaces and the electron density at the bond critical point for certain types of covalent and coordination interactions involving carbon atoms has been obtained. The exponential function was tested to estimate the electron density in different crystalline systems, and the highest deviation from reference values obtained through QTAIM was just 16%. Additionally, fine details of this fit may be salient to the difference in electronegativity of the atoms involved in the bond.

New palladium (II) complexes from halogen substituted Schiff base ligands: Synthesis, spectroscopic, biological activity, density functional theory, and molecular docking investigations

“…Hirshfeld surfaces along with two-dimensional fingerprint plots were calculated using Crystal explorer 17.5 software by loading CIF files as input files at the B3LYP/6-31G(d,p) level of theory [28]. High resolution and d norm functions were used in the generation of the Hirshfeld surfaces of the compounds.…”

Synthesis, characterization, biological evaluation, DFT and molecular docking studies of (Z)-2-((2-bromo-4-chlorophenyl)imino)methyl)-4-chlorophenol and its Co(ii), Ni(ii), Cu(ii), and Zn(ii) complexes

“…Crystal explorer 17.5 software was utilized to obtain Hirshfeld surface (HS) as well as two-dimensional fingerprint plots and interactions energies at the B3LYP/BGDZVP level of theory. 29 The HS and two-dimensional fingerprint plots were generated using high resolution and d norm functions using a color scale of À0.0701 to 1.798 a.u., a reciprocal touch is displayed, translated in the range of 0.6-2.6 for the former. To obtain the interaction energy topology network and its quantitative values, the Tonto method was used to calculate the wavefunctions to obtain the interaction energy topology network and its quantitative values.…”