Energetic Analysis of Conjugated Hydrocarbons Using the Interacting Quantum Atoms Method

Journal of Computational Chemistry
Jesús Jara-Cortés, Jesús Hernández-Trujillo

Abstract

A number of aromatic, antiaromatic, and nonaromatic organic molecules was analyzed in terms of the contributions to the electronic energy defined in the quantum theory of atoms in molecules and the interacting quantum atoms method. Regularities were found in the exchange and electrostatic interatomic energies showing trends that are closely related to those of the delocalization indices defined in the theory. In particular, the CC interaction energies between bonded atoms allow to rationalize the energetic stabilization associated with the bond length alternation in conjugated polyenes. This approach also provides support to Clar's sextet rules devised for aromatic systems. In addition, the H⋯H bonding found in some of the aromatic molecules studied was of an attractive nature, according to the stabilizing exchange interaction between the bonded H atoms. © 2017 Wiley Periodicals, Inc.

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Citations

Oct 30, 2018·Physical Chemistry Chemical Physics : PCCP·Jesús Jara-CortésJesús Hernández-Trujillo
Jan 29, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Mariusz P MitorajIgnacy Cukrowski
Sep 17, 2020·Physical Chemistry Chemical Physics : PCCP·Rubén LaplazaM Merced Montero-Campillo
Mar 16, 2019·Theoretical Chemistry Accounts·Paul L A PopelierIbon Alkorta
Sep 10, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·José Manuel Guevara-VelaÁngel Martín Pendás
May 26, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Tomáš Janda, Cina Foroutan-Nejad
Jun 11, 2020·The Journal of Physical Chemistry. a·Ignacy CukrowskiThomas G Bates
Jan 6, 2022·ChemPlusChem·Bruno Landeros-Rivera, Jesús Hernández-Trujillo

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