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

Topological electron density analysis was performed on the hexagonal dimers of C2H5, N2H3, O2H with triplet state multiplicity. At the bond critical p oint (BCP) the electron density (Pb) for the hydrogen bond correlated at le ast semiquantitatively showing the correct trend with the hydrogen bond ene rgy. The Laplacian depletion and Laplacian concentration of the electron de nsity also indicated the formation of the hydrogen bond. (C) 1999 Elsevier Science B.V. All rights reserved.