Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

Abstract

We describe a procedure for performing quantitative analyses of fields f(r) on molecular surfaces, including statistical quantities and locating and evaluating their local extrema. Our approach avoids the need for explicit mathematical representation of the surface and can be implemented easily in existing graphical software, as it is based on the very popular representation of a surface as collection of polygons. We discuss applications involving the volumes, surface areas and molecular surface electrostatic potentials, and local ionization energies of a group of 11 molecules.

Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of cyclooctatetraene

“…electron density isosurface using the WFA program. 47 All the calculations have been carried out using the Gaussian09 computational package. 48 The natural bond orbital (NBO) method 49 has been employed to evaluate the Wiberg bond indexes (WBI) within the natural resonance theory (NRT).…”

On the opposite trends of correlations between interaction energies and electrostatic potentials of chlorinated and methylated amine complexes stabilized by halogen bond

“…For the isolated molecules, the critical points on the electrostatic potential surface (V s,max and V s,min ) were computed using the WFA (Wavefunction Analysis) Program [38,39]. A natural bond orbital (NBO) analysis has been performed for the isolated molecules as well as for their complexes [40,41].…”

Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S···O chalcogen bonds

“…For the isolated molecules, the critical points on the electrostatic potential surface (V s,max and V s,min ) were computed at the BLYP-D3/Def2TZVPP and HF/cc-pVDZ levels of theory using the WFA (wavefunction analysis) program [45].…”