Latin American contributions to quantum chemical topology

Abstract

We survey the contributions from Latin American theoretical chemists to the field of quantum chemical topology (QCT) over nearly the last 30 years with emphasis on the developments and applications of the quantum theory of atoms in molecules (QTAIM). Applications of QCT in the fields of excited states, electron delocalization, chemical bond, aromaticity, conformational analysis, spectroscopic properties, and chemical reactivity are presented. We also consider the coupling of QTAIM with time‐dependent density functional theory, the virial theorem in the Kohn‐Sham method and the inclusion of electron dynamical correlation in the interacting quantum atoms method using coupled cluster and multi‐configurational densities. Additionally, we describe the development of efficient algorithms for the calculation of topological properties derived from the electron density. This review is aimed not only at providing an account of the contributions to QCT in Latin America but also at stimulating guides for further progress in the field.

Does the Intra‐Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

“…The Interacting Quantum Atoms (IQA) formalism is an energy partitioning scheme based on the Quantum Theory of Atoms in Molecules (QTAIM) wherein atoms are defined as space‐filling parameter‐free volumes. Both IQA and QTAIM are part of an overarching approach called Quantum Chemical Topology (QCT), a name first coined in 2003, and the Latin American contributions to which were very recently reviewed . In the IQA formalism, the total energy of a system is defined as the sum of the intra‐atomic energies, denoted , and the inter‐atomic energies .…”

“…Both IQA and QTAIM are part of an overarching approach called Quantum Chemical Topology (QCT), [36] a name first coined [37] in 2003, and the Latin American contributions to which were very recently reviewed. [38] In the IQA formalism, the total energy of a system is defined as the sum of the intra-atomic energies, denoted E A intra , and the interatomic energies E AB inter . Note that no assumptions are made about whether atoms are bonded or not.…”

On the Nature of Bonding in the Photochemical Addition of Two Ethylenes: C-C Bond Formation in the Excited State?

“…23,30 Within such a goal, we resort to the topological analysis of the electron localization function (ELF). 31 In complement to the analysis of other functions as electron density (i.e., QTAIM 32 ), within the so-called quantum topological framework of approaches, 20,22,23,26,33,34 ELF provides a simple, straightforward connection to the chemical bonding concept, 35,36 as it can be understood as a local measure of the Pauli repulsion. Hence, ELF has been extensively probed as a valuable tool helping us rationalizing experimental facts in terms of a suitable representation of the elusive but central concept of the chemical bond.…”

Theoretical chemistry in Latin America

“…José Luis Gázquez (Universidad Autónoma Metropolitana‐Iztapalapa), Alberto Vela (Centro de Investigación y Estudios Avanzados Unidad Zacatenco), and coworkers provide a tutorial review on temperature‐dependent approach to chemical reactivity concepts in density functional theory . Jesús Hernández‐Trujillo (Universidad Nacional Autónoma de México) and coworkers sum up the Latin American contributions to quantum chemical topology . Gabriel Merino (Centro de Investigación y Estudios Avanzados Unidad Mérida) and coworkers introduce a new program for computing rate constants in the gas phase and in solution (Eyringpy) …”

“…[13] Jesús Hernández-Trujillo (Universidad Nacional Autónoma de México) and coworkers sum up the Latin American contributions to quantum chemical topology. [14] Gabriel Merino (Centro de Investigación y Estudios Avanzados Unidad Mérida) and coworkers introduce a new program for computing rate constants in the gas phase and in solution (Eyringpy). [15] Finally, from Uruguay, Pablo Denis (Universidad de la República Oriental del Uruguay) discusses the estimation of the strength of supramolecular complexes of fullerenes.…”