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Counterintuitive interaction of anions with benzene derivatives

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
359
Identifiers
DOI: 10.1016/s0009-2614(02)00709-1
Disciplines
  • Computer Science

Abstract

Abstract Ab initio calculations were carried out on complexes between 1,3,5-trinitrobenzene (TNB) and anions, where the anion is positioned over the ring along the C 3 axis. This study combines crystallographic and computational evidences to demonstrate an attractive interaction between the anion and the π-cloud of TNB. This interaction is rationalized based on the important role of the quadrupole moment of TNB and the anion-induced polarization. In addition, this study has been extended to 1,3,5-trifluorobenzene (TFB), which possesses a very small quadrupole moment. As a result, minimum energy complexes have been found between TFB and both anions and cations due to the stabilization obtained from the ion-induced polarization.

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