The conformational flexibility in N-phenylformamide: An ab initio approach supported by microwave spectroscopy

The N-phenylformamide biomolecule has been investigated by ab initio calculations in order to study the conformational flexibility and the relative energy between the E and Z conformers. By following a systematic methodology, the MP2/VTZ level of the theory was found to provide accurate molecular parameters. The controversy on the relative energy value has been theoretically and experimentally resolved.