Is the VCD spectrum a fingerprint of the conformational population? The conformation of perezone in the spotlight

The M06–2X, B3LYP, ωB97XD and B97D functionals with the 6–311++G(2d,2p) and DGDZVP basis sets were used to describe the stationary points of minimum energy of the potential energy surface of perezone. The inability of theoretical methods to predict a consistent conformational order, including the effects of zero point energy and dielectric constant was highlighted. Perezone was used as a model of study since it is known that weak interactions...