Electron density distribution analysis of the hydrogen-bonded cyclic dimers: (C_2H_5)_2, (N_2H_3)_2 and (HO_2)_2 in their neutral and ionic forms

摘要

Topological electron density analysis was performed on the hexagonal dimers of C_2H_5, N_2H_3, O_2H with triplet state multiplicity. At the bond critical point (BCP) the electron density (#rho#_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.