Stability of Allylbenzene Conformers Revised: A Quantum-Chemical Study

Geometrical structure and vibration frequencies of stable conformers of the allylbenzene molecule were studied at the HF, MP, and DFT levels of theory using the 6-31G** basis set. Two stable conformers, close in energy (0.44 kcal/mol at the MP4/6-31G** level), were found. The corresponding energy barrier heights between them is only 2.7 kcal/mol (MP4/6-31G**). This description of the allylbenzene energy surface is in agreement with recent experimental findings of Philis and Kosmidis [10].