Issue 13, 2023

Atomic charges in molecules defined by molecular real space partition into atomic subspaces

Abstract

Atomic charge (AC), which is the charge distribution of a molecule, is an important property that is closely associated with structures, reactivities, and intra- and inter-molecular interactions among molecules. Several theoretical models or methods can be used to obtain the magnitudes of AC with different characteristics. These models can be classified into fuzzy-atoms models and models partitioning a molecule into individual atoms with sharp boundaries. The first category includes Mulliken, natural population analysis (NPA), Hirshfeld, Merz–Kollman–Singh (MK), CHELPG, the electronegativity equalization method (EEM), the atom-bond electronegativity equalization method (ABEEM), and atomic polar tensor (APT). The second category is derived from quantum chemical topology (QCT) and includes the quantum theory of atoms in molecules (QTAIM) and QCT analysis based on the potential acting on one electron in a molecule (PAEMQCT). Herein, after giving a bird's-eye view of the population methods of the first category, we specifically describe some features of the second category. We only present the basic framework of QCT for obtaining ACs from QTAIM and PAEMQCT and show their important characteristics. QCT establishes the basis of the following chemical concept: a molecule is spatially partitioned into individual atoms with sharp boundaries. The ACs from QTAIM are close to the atomic valence in chemistry, and ACs from PAEMQCT may be practically suitable for modeling intra- and inter-molecular interactions.

Graphical abstract: Atomic charges in molecules defined by molecular real space partition into atomic subspaces

Supplementary files

Article information

Article type
Perspective
Submitted
20 nov 2022
Accepted
05 mar 2023
First published
08 mar 2023

Phys. Chem. Chem. Phys., 2023,25, 9020-9030

Atomic charges in molecules defined by molecular real space partition into atomic subspaces

J. Zhao, Z. Zhu, D. Zhao and Z. Yang, Phys. Chem. Chem. Phys., 2023, 25, 9020 DOI: 10.1039/D2CP05428K

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