SCF molecular orbitals and the photoelectron spectrum of 5,5-dimethyl-3-1,3,4-oxadiazolin-2-one

CNDO/2 Frontier molecular orbital densities, ionization potentials (IP's), and electronic transition energies were calculated for the title compound (2b) and the 5,5-diprotio (2a), and 5,5-difluoro (2d) analogs. Bond lengths and angles were not optimized but rather taken from a crystal structure of the 2-imino System 3, with an assumed carbonyl bond length of R co = 1.19 Å. This value is supported by a high infrared stretching frequency (1835 …