Acetanilide has been investigated by free jet millimeter wave absorption spectroscopy. The rotational spectrum of the conformer with the methyl group anti to the phenyl group has been assigned. Several rotational transitions of the A sublevel of the ground torsional state have been measured for both normal and NÈD isotopic species. All the atoms of the peptidic group and the carbon of the methyl group are coplanar to the ring. The barrier to the V 3 methyl group internal rotation has been obtained from the e †ective pseudo defect of inertia. The results of MP2 and B3LYP/6-31G* ab initio calculations are in agreement with the experimental data, but indicate two additional stable high energy conformers.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.