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.…”

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.…”

On the nature of the two-positron bond: evidence for a novel bond type

“…The MC-QTAIM is an extension of the QTAIM partitioning scheme, proposed originally by Bader and coworkers for the purely electronic molecular systems, [63][64][65][66][67][68][69][70][71] to the MC quantum systems. [28][29][30][31][32] The MC-QTAIM algorithm partitions a MC quantum system, composed of various types of quantum particles, into the atomic basins, i.e.…”