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 Lu; Yuan Man; Vincent Ruß; Yonghong Xu; Yonggang Yang; Si-Dian Li

doi:10.1039/d1cp02980k

The unified quantum mechanical structure of tubular molecular rotors with multiple equivalent global minimum structures: the 18* C_2h → D_9d case of La-[B₂@B₁₈]-La

Phys Chem Chem Phys. 2021 Sep 15;23(35):19146-19149. doi: 10.1039/d1cp02980k.

Authors

Xiao-Qin Lu^{1

2}, Yuan Man^{1

3}, Vincent Ruß⁴, Yonghong Xu¹, Yonggang Yang^{1

3}, Si-Dian Li²

Affiliations

¹ State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan 0300006, China. ygyang@sxu.edu.cn.
² Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. lisidian@sxu.edu.cn.
³ Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan 030006, China.
⁴ Institut für Chemie und Biochemie, Freie Universiät Berlin, 14195 Berlin, Germany.

PMID: 34524319
DOI: 10.1039/d1cp02980k

Abstract

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*C_2h → D_9d), the generation of energy bands, and high-resolution spectroscopy.