Document Type

Journal Article

Department/Unit

Institute of Computational and Theoretical Studies

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″″-(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.

Publication Date

2012

Source Publication Title

Journal of Chemical Physics

Volume

137

Start Page

234302-1

End Page

234302-6

Publisher

American Institute of Physics

Peer Reviewed

1

DOI

10.1063/1.4769779

Link to Publisher's Edition

http://dx.doi.org/10.1063/1.4769779

ISSN (print)

00219606

Comments

© 2012 American Institute of Physics

Additional Files

JA-5059-25133_suppl.docx (1108 kB)

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