CNDO/2 Difference Electron Density Contours in Saturated Three-membered Rings

Abstract

Abstract Theoretical difference electron density contours in the NCC, CCC, and OCC ring planes of ethyleneimine quinone, cis-1,2,3-tricyanocyclopropane and tetracyanoethylene oxide molecules, respectively, were calculated by the CNDO/2 molecular orbital method. They are qualitatively in good agreement with the experimental contours, and have reproduced the most characteristic features of the observed electron distributions in the bent bonds in the three-membered rings. The theoretical difference contours in the three-membered ring planes of aziridine, cyclopropane and oxirane molecules have shown essentially the same bonding electron distributions as the corresponding contours in the more complex molecules mentioned above.