Electron density distribution analysis of the hydrogen-bonded cyclic dimers: (C2H5)2, (N2H3)2 and (HO2)2 in their neutral and ionic forms

T. H. Tang, S. J. Knak Jensen, I. G. Csizmadia

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Abstract

Topological electron density analysis was performed on the hexagonal dimers of C2H5, N2H3, O2H with triplet state multiplicity. At the bond critical point (BCP) the electron density (ρ(b)) for the hydrogen bond correlated at least semiquantitatively showing the correct trend with the hydrogen bond energy. The Laplacian depletion and Laplacian concentration of the electron density also indicated the formation of the hydrogen bond.

Original languageEnglish
Pages (from-to)275-284
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume487
Issue number3
DOIs
Publication statusPublished - Sep 23 1999

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Keywords

  • Atoms in molecules (AIM)
  • Cyclic dimers
  • Electron density topological analysis
  • Hydrogen bonding
  • Ionization and electron capture

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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