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  Communication through the phenyl ring: Internal rotation and nuclear quadrupole splitting in p-halotoluenes

Shubert, V. A., Schmitz, D., & Schnell, M. (2013). Communication through the phenyl ring: Internal rotation and nuclear quadrupole splitting in p-halotoluenes. Molecular Physics, 111(14-15), 2189-2197. doi:10.1080/00268976.2013.796414.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-DBEA-9 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-DBEB-7
Genre: Journal Article

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http://dx.doi.org/10.1080/00268976.2013.796414 (Publisher version)
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 Creators:
Shubert , V. A1, 2, Author
Schmitz, David1, 2, 3, Author              
Schnell, Melanie1, 2, Author              
Affiliations:
1Division Prof. Dr. Joachim H. Ullrich, MPI for Nuclear Physics, Max Planck Societ, ou_904547              
2Center for Free-Electron Laser Science, Notkestrasse 85, 22607 Hamburg, Germany, ou_persistent22              
3International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266714              

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Free keywords: internal rotation; microwave spectroscopy; chirped-pulse spectroscopy; quadrupole coupling
 Abstract: The rotational spectra of three p-halotoluenes (chloro-, bromo- and iodo-) are reported in the frequency range 2–8.5 GHz, obtained with broadband Fourier-transform microwave spectroscopy. The recorded spectra are highly complicated due to low-barrier V6 internal rotation of the methyl group as well as strong nuclear quadrupole coupling of the halogen atoms. However, these additional effects allow us, in a comparative manner, to study potential crosstalk of the two substituents via the phenyl ring. The rotational constants and other molecular parameters are reported and compared with quantum chemical calculations. The V6 internal rotation barrier of the methyl group was found to be 145 GHz for both p-chlorotoluene species. We found that the magnitudes of the quadrupole coupling constants are increased in the halotoluenes compared to the halobenzenes. This increase is due to the +I inductive effect of the methyl group that injects additional electron density into the phenyl π-cloud, thus giving more electron density for the halogen atom to extract. This additional extraction makes the halogen–carbon bond more ionic than in the halobenzenes.

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Language(s): eng - English
 Dates: 2013-02-182013-04-032013-05-16
 Publication Status: Published online
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1080/00268976.2013.796414
 Degree: -

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Title: Molecular Physics
Source Genre: Journal
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Publ. Info: London : Taylor & Francis
Pages: - Volume / Issue: 111 (14-15) Sequence Number: - Start / End Page: 2189 - 2197 Identifier: ISSN: 0026-8976
CoNE: /journals/resource/954925264211