
TY  - JOUR
A1  - Brown, RD 
A1  - Harcourt, RD 
T1  - The electronic structure of N<sub>2</sub>O<sub>4</sub>. I. &#963;-Electron delocalization study
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1965
VL  - 18
IS  - 8
SP  - 1115
EP  - 1132
KW  - 
UR  - https://doi.org/10.1071/CH9651115 
N2  - A detailed molecular orbital study of the &#963;- and &#960;-electrons of N2O4 is described. Special consideration is given to possible types of oxygen &#963;-electron delocalization into antibonding NK and KO orbitals which are vacant in the classical structure. Of these, only depopulation of oxygen 2p&#960;-orbitals into the antibonding NN &#963;-orbital seems to be of overall importance for interpreting the NN and NO bond properties. The other oxygen a-electron delocalizations are small, and their contributions to the NO bond orders (although sometimes significant), appear largely to cancel.   The possibility that our VESCF procedure may yield an overestimate in the magnitude of the calculated NN &#963;-bond-order is discussed.   A distinction is made between the nature of molecular orbitals arising from combination of &#960;-orbitals on oxygen with the antibonding NN and the antibonding NO orbitals respectively. 
ER  -

