The unified quantum mechanical structure of tubular molecular rotors with multiple equivalent global minimum structures: the 18*C2h → D9d case of La-[B2@B18]-La.
Xiao-Qin LuYuan ManVincent RußYonghong XuYonggang YangSi-Dian LiPublished in: Physical chemistry chemical physics : PCCP (2021)
La-[B2@B18]-La demonstrates decisive changes of the properties of molecular rotors, from multiple (here 18) equivalent individual global minimum structures to a quantum mechanical unified structure. This affects their geometries, their symmetries (18*C2h → D9d), the generation of energy bands, and high-resolution spectroscopy.