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 Year

2012

Journal Title

Journal of Chemical Physics

Volume number

137

Publisher

American Institute of Physics

First Page (page number)

234302-1

Last Page (page number)

234302-6

Referreed

1

DOI

10.1063/1.4769779

Comments

© 2012 American Institute of Physics

ISSN (print)

00219606

Link to Publisher’s Edition

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

Additional Files

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

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