Ground states of σ-bonded molecules—VIII : MINDO Calculations for species involved in nitration by acetyl nitrate

Abstract

It is shown that the MINDO semiempirical SCF MO method gives good values for heats of formation of inorganic species and ions as well as neutral molecules. Calculations are reported for the various species that could be involved in nitrations by nitric acid in acetic anhydride; it is concluded that the active agent is protonatedacetyl nitr acetyl nitrate protonated at the ether-type oxygen.