A computational analysis of non-covalent interactions between aromatic compounds

L. Puerta, M. Lozada, H. Labrador Sánchez, H. J. Franco, C. Gonzalez, Vladimiro Mujica

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

A computational study was conducted to determine the most stable configuration geometry, and to evaluate the stabilization energy in the interaction between different test aromatic compounds. Dimers of benzene, naphthalene, anthracene, and, one trimer comprised of two benzene molecules and one molecule of naphthalene, were the subjects of the study. Gaussian 09 quantum chemistry suite ab initio calculations were performed by using MP2 method and the basis set G-311G**. The exponent for the polarized d orbital of carbon α d(C) was given the value 0.8200. Such value was obtained from the benzene dimer optimization with very similar results as those reported from the CCSD(T) method. This methodology was implemented for evaluating the stabilization energy trend with increasing number of aromatic rings in the interacting molecules. Among all the cases studied the energy minimum was obtained for the one having the conformation of displaced parallel molecules. This result seems to indicate that it is also possibly to obtain such stable conformation in the case of more complex aromatic systems of the same sort as the one considered here.

Original languageEnglish
Pages (from-to)353-359
Number of pages7
JournalJournal of Computational Methods in Sciences and Engineering
Volume12
Issue number4-6
DOIs
Publication statusPublished - 2012

Fingerprint

Aromatic compounds
Computational Analysis
Molecules
Benzene
Dimer
Naphthalene
Conformation
Interaction
Dimers
Conformations
Stabilization
Energy
Ab Initio Calculations
Quantum Chemistry
Quantum chemistry
Anthracene
Sort
Complex Systems
Carbon
Exponent

Keywords

  • aromatic
  • benzene
  • Interaction
  • stabilization

ASJC Scopus subject areas

  • Computer Science Applications
  • Computational Mathematics
  • Engineering(all)

Cite this

A computational analysis of non-covalent interactions between aromatic compounds. / Puerta, L.; Lozada, M.; Labrador Sánchez, H.; Franco, H. J.; Gonzalez, C.; Mujica, Vladimiro.

In: Journal of Computational Methods in Sciences and Engineering, Vol. 12, No. 4-6, 2012, p. 353-359.

Research output: Contribution to journalArticle

Puerta, L. ; Lozada, M. ; Labrador Sánchez, H. ; Franco, H. J. ; Gonzalez, C. ; Mujica, Vladimiro. / A computational analysis of non-covalent interactions between aromatic compounds. In: Journal of Computational Methods in Sciences and Engineering. 2012 ; Vol. 12, No. 4-6. pp. 353-359.
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