Atoms in molecules in real space: a fertile field for chemical bonding

Abstract

In this Perspective we review some recent advances in the concept of atoms-in-molecules from a real space perspective. We first introduce the general formalism of atomic weight factors that allows...

Further Perspectives on the Teflate versus Fluoride Analogy: The Case of a Co(II) Pentafluoroorthotellurate Complex

“…In turn, the interatomic contributions can be further decomposed into a classical electrostatic contribution ( V cl AB ) and an exchange-correlation contribution ( V xc AB ). The former ( V cl AB ) is related to the bond ionicity, while the latter ( V xc AB ) provides a measure of electron delocalization, being directly connected with covalency. − In fact, the exchange-correlation contribution V xc AB has been recently proposed by Martín Pendás et al to be used as a measure of bond strength, since the electrostatic counterpart ( V cl AB ) is likely to be affected by long-range interactions, which are specially relevant in systems bearing highly electronegative groups, as is the case in the ones considered herein . Another significant aspect of the IQA/QTAIM framework is its ability to extend the aforementioned discussion beyond partitioning of the molecule into individual atoms.…”

Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap

“…Herein we test this assumption and estimate the contribution of quantum effects in magnesium–crown interaction using the interacting quantum atoms (IQA) methodology, 34,35 which has so far been used for analysis of numerous systems with covalent and non-covalent interactions. 36–64…”

Borotropy: The Mechanism of Boron Transfer Between Adjacent N‐Atoms of Pyrazol‐1‐yl Rings

“…The interacting quantum atoms (IQA) methodology, [27,28] rooted in the quantum theory of atoms in molecules, [29–31] has been used to partition the electronic energy of the systems in their stationary points into the contribution of pyrazole, BR 2 group and the interaction of both using the AIMAll program [32] . This methodology allows an exact partition, within the integration error, of the total electronic energy in mono‐atomic and di‐atomic terms.…”