Structure of the benzene dimer - governed by dynamics

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DOIResolve DOI: http://doi.org/10.1002/anie.201300653
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TypeArticle
Journal titleAngewandte Chemie International Edition
ISSN1433-7851
Volume52
Issue19
Pages51805183
SubjectAb initio calculations; Internal rotation; Noncovalent interactions; Rotational spectroscopy; Tunneling
AbstractThe benzene dimer, an important prototype for studying noncovalent interactions, exhibits characteristic splitting patterns in its rotational spectrum, which for a long time were not understood. A new theoretical model reveals their origin: a concerted internal motion involving sixfold hindered rotation tunneling of the molecule forming the stem of the T-shaped structure and tilt tunneling of the cap.
Publication date
PublisherWiley
LanguageEnglish
AffiliationSecurity and Disruptive Technologies; National Research Council Canada
Peer reviewedYes
NPARC number23000613
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Record identifierd7b02dd1-353d-47ee-8695-aa331333a80a
Record created2016-08-05
Record modified2016-08-05
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