Abstract
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″″- (bicyclo2,2,2 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 initio molecular 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.
Original language | English |
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Article number | 234302 |
Journal | Journal of Chemical Physics |
Volume | 137 |
Issue number | 23 |
DOIs | |
Publication status | Published - 21 Dec 2012 |
Scopus Subject Areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry