Affordable Access

deepdyve-link
Publisher Website

Energetic Analysis of Conjugated Hydrocarbons Using the Interacting Quantum Atoms Method.

Authors
  • Jara-Cortés, Jesús1
  • Hernández-Trujillo, Jesús1
  • 1 Departamento de Física y Química Teórica, Facultad de Química, UNAM, México City, 04510, México.
Type
Published Article
Journal
Journal of Computational Chemistry
Publisher
Wiley (John Wiley & Sons)
Publication Date
Jul 05, 2018
Volume
39
Issue
18
Pages
1103–1111
Identifiers
DOI: 10.1002/jcc.25089
PMID: 29076165
Source
Medline
Keywords
Language
English
License
Unknown

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. © 2017 Wiley Periodicals, Inc.

Report this publication

Statistics

Seen <100 times