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

• Published in: Journal of molecular structure. Theochem Vol. 487; no. 3; pp. 275 - 284
• Main Authors: Tang, T.-H., Knak Jensen, S.J., Csizmadia, I.G.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 23.09.1999
• Subjects: Atoms in molecules (AIM); Cyclic dimers; Electron density topological analysis; Hydrogen bonding; Ionization and electron capture; Ionization and electron capture; Atoms in molecules (AIM); Electron density topological analysis; Hydrogen bonding; Cyclic dimers
• ISSN: 0166-1280; 1872-7999
• DOI: 10.1016/S0166-1280(99)00117-7

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 ( 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.