TY - JOUR
T1 - A valence bond study of the origin of the planarity of the C2N2O2 units of cis and trans C-nitroso dimers
AU - Harcourt, Richard D.
AU - Skrezenek, Frances L.
AU - Gowenlock, Brian G.
PY - 1993/8
Y1 - 1993/8
N2 - The results of some ab initio valence bond studies for cis, trans and perpendicular N-N dimers of HNO are reported, and used to provide a valence bond rationalization for the origin of the observed planarity, or near-planarity, of the C2N2O2 units of cis and trans C-nitroso dimers. It is shown that as a consequence of some delocalization of the oxygen p electrons of the Lewis structures A and B: {A figure is presented} the planarity is associated with Pauling three-electron bond (N¨N° ? N°N¨) covalent-ionic resonance in the planar isomers, for example C?D + mirror-image structures for the cis isomer: {A figure is presented} as well as with the presence of an N-N electron-pair p bond in planar A and B. The relative importance of these two types of contributions depends on the extent of oxygen p electron delocalization. © 1993.
AB - The results of some ab initio valence bond studies for cis, trans and perpendicular N-N dimers of HNO are reported, and used to provide a valence bond rationalization for the origin of the observed planarity, or near-planarity, of the C2N2O2 units of cis and trans C-nitroso dimers. It is shown that as a consequence of some delocalization of the oxygen p electrons of the Lewis structures A and B: {A figure is presented} the planarity is associated with Pauling three-electron bond (N¨N° ? N°N¨) covalent-ionic resonance in the planar isomers, for example C?D + mirror-image structures for the cis isomer: {A figure is presented} as well as with the presence of an N-N electron-pair p bond in planar A and B. The relative importance of these two types of contributions depends on the extent of oxygen p electron delocalization. © 1993.
UR - http://www.scopus.com/inward/record.url?scp=0041812844&partnerID=8YFLogxK
M3 - Article
SN - 0166-1280
VL - 284
SP - 87
EP - 94
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 1-2
ER -