title: Probing stereoelectronic interactions in an O-N-O unit by the atomic energies: experimental and theoretical electron density study.
abstract: Stereoelectronic interaction lp(O1) → σ*(N1-O2) in a O-N-O unit was analyzed by means of R. Bader's Atoms in Molecule theory on the basis of X-ray diffraction data for dimethyl-(2R,4aR,5S,7R)-2,5,7-triphenylhexahydro-4H-[1,2]oxazino[2,3-b][1,2]oxazine-4,4-dicarboxylate. Atomic energies obtained by applying this approach to both the experimental and theoretical electron densities were used to probe the energy of this strong stereoelectronic interaction, giving consistent results with the NBO analysis, although showing its destabilizing character.
authors.affiliation: A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, 119991, Vavilova Str., 28, Moscow, Russia. unelya@xrlab.ineos.ac.ru
authors.forename: Yulia V
authors.initials: YV
authors.lastname: Nelyubina
authors.forename: Konstantin A
authors.initials: KA
authors.lastname: Lyssenko