The protocovalent N-O bond: Quantum chemical topology (QCT of ELF and ELI-D) study on the bonding in the nitrous acid H-O-N=O and its relevancy to the experiment

Topologically challenging, the protocovalent NAO bond, which belongs to a distinct class called charge-shift bonds, has been identified in the H-O-N=O (cis, trans) molecules on the basis of topological analysis of the ELF and ELI-D functions obtained from the B3LYP and CASSCF(12,10) calculations. The presence of the protocovalent NAO bond is associated with energetically possible dissociation channel: HONO((1)A') -> OH((2)pi) + NO((2)pi). (c) 2008 Elsevier B.V. All rights reserved.