Institute of Computational and Theoretical Studies
Molecular structures that permit intramolecular rotational motion have the potential to function as molecular rotors. We have employed density functional theory and vibrational frequency analysis to study the characteristic structure and vibrational behavior of the molecule (4′,4″″-(bicyclo[2,2,2]octane-1,4-diyldi-4,1-phenylene)-bis-2,2′:6′,2″-terpyridine. IR active vibrational modes were found that favor intramolecular rotation. To demonstrate the rotor behavior of the isolated single molecule, ab initiomolecular dynamics simulations at various temperatures were carried out. This molecular rotor is expected to be thermally triggered via excitation of specific vibrational modes, which implies randomness in its direction of rotation.
Source Publication Title
Journal of Chemical Physics
American Institute of Physics
Link to Publisher's Edition
Li, Yu, Rui-Qin Zhang, Xing-Qiang Shi, Zijing Lin, and Michel Andre Van Hove. "A random rotor molecule: Vibrational analysis and molecular dynamics simulations." Journal of Chemical Physics 137 (2012): 234302-1-234302-6.