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; # of pages: 4
SubjectAb initio calculations; Hindered rotations; Internal rotations; Non-covalent interaction; Rotational spectra; Rotational spectroscopy; Splitting patterns; Theoretical models; Electron tunneling; Ions; Benzene
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
LanguageEnglish
AffiliationSecurity and Disruptive Technologies; National Research Council Canada
Peer reviewedYes
NPARC number21270357
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Record identifier03dd2cbd-8b25-4aa3-b8e2-8cb595731364
Record created2014-02-05
Record modified2016-05-09
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