MOLECULAR-ORBITAL CALCULATIONS ON 2,4,6-TRINITROTOLUENE

Three ab initio calculations (HF/6-31G, HF/6-31G*, and HF/6-31G**) on 2,4,6-trinitrotoluene were made. The results compare well with xray data, except dihedral angles of NO2 relative to the plane of the benzene ring. The deviations are attributed to packing forces and steric effects in the crystal. The most stable structure was a torsional angle 10 degrees of the methyl top with the benzene ring, unlike toluene. The rotational barriers of the methyl top and the 4-nitro group are small. Hydrogen bonding, dipole moments and total atomic charges are calculated.