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  Electron-withdrawing effects on the molecular structure of 2- and 3-nitrobenzonitrile revealed by broadband rotational spectroscopy and their comparison with 4-nitrobenzonitrile

Graneek, J. B., Bailey, W. C., & Schnell, M. (2018). Electron-withdrawing effects on the molecular structure of 2- and 3-nitrobenzonitrile revealed by broadband rotational spectroscopy and their comparison with 4-nitrobenzonitrile. Physical Chemistry Chemical Physics, 20, 22210-22217. doi:10.1039/C8CP01539B.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-F647-A Version Permalink: http://hdl.handle.net/21.11116/0000-0002-15BE-1
Genre: Journal Article

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c8cp01539b.pdf (Publisher version), 3MB
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Open Access funding provided by the Max Planck Society.
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2018
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https://dx.doi.org/10.1039/C8CP01539B (Publisher version)
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 Creators:
Graneek, J. B.1, 2, 3, Author              
Bailey, W. C.4, Author
Schnell, M.1, 2, 3, Author              
Affiliations:
1Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938292              
2Deutsches Elektronen-Synchrotron, ou_persistent22              
3CAU Kiel, Institute of Physical Chemistry, ou_persistent22              
4Chemistry-Physics Department, Kean University, ou_persistent22              

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 Abstract: The rotational spectra of 2- and 3-nitrobenzonitrile were recorded via chirped-pulse Fourier transform microwave spectroscopy in the frequency range of 2–8 GHz. These molecules each display large dipole moments, making them viable candidates for deceleration and trapping experiments with AC-electric fields. For both molecules, the main isotopologues and all isotopologues of the respective 13C-, 15N-, 18O-monosubstituted species in their natural abundance were assigned. These assignments allowed for the structural determination of 2- and 3-nitrobenzonitrile via Kraitchman's equations as well as a mass-dependent least-squares fitting approach. The experimentally determined structural parameters are then compared to those obtained from quantum-chemical calculations for these two molecules and 4-nitrobenzonitrile. Structural changes caused by steric interaction and competition for the electron density of the phenyl ring highlight how these strong electron-withdrawing substituents affect one another according to their respective positions on the phenyl ring.

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Language(s): eng - English
 Dates: 2018-03-082018-07-312018-08-032018-09-14
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1039/C8CP01539B
 Degree: -

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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: 8 Volume / Issue: 20 Sequence Number: - Start / End Page: 22210 - 22217 Identifier: ISSN: 1463-9076
CoNE: /journals/resource/954925272413_1