number of amines and hydrazines with those estimated by nmr or microwave spectroscopy. In hydrazine R2NNR'2 it was assumed that the lines RR and R'R'(1) This work was supported by the Air Force Office of Scientific Research through Grant No. AF-AFOSR-1050-67.(2) N. C. Baird and M.

A recently developed semiempirical SCF-MO procedure (MINDO method) has been extended to compounds containing nitrogen and oxygen. Calculations are reported for nitroalkanes and for nitrous and nitric acids and their esters, (b) The photoelectron spectra of these compounds have also been measured, using a gridtype retarding potential spectrometer; the observed first ionization potentials correlate well with the calculated energies of the highest occupied MO's. (c) The protonation of nitrous and nitric derivatives has been studied by the MINDO method; the calculations indicate that protonation should take place preferentially at the singly bound oxygen. This unexpected result is interpreted in terms of the effect of hybridization on the basicity of lone pair electrons. Recentwork in these laboratories has led to the de-.. velopment of a semiempirical SCF-MO procedure (MINDO method3) which gave excellent estimates of the heats of formation for a wide range of organic com-

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The calculated energy reaction path, for the CC bond cleavage in benzene, applying the Density Functional Theory method, yielded the values for the activation energy, E a * =

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