Hydrogen bond acceptor properties of two radicals: Nitric oxide moleculeand hydrogen atom

Abstract

Two very significant, although for different reasons, radicals NO . and H. have been examined theoretically as hydrogen bond acceptors (HBA). Two acids have been studied as hydrogen bond donors (HBD), hydrogen fluoride and ammonium. Nitrogen oxide should be a nitrogen base towards both neutral and cationic acids as HBD. Atomic hydrogen, although a much weaker hydrogen-bonded base, should form stable complexes with the ammonium cation. A conclusion of this work is that DFT methods only work acceptablywell for relatively strong HBs.