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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, 34, 22210-22217. doi:10.1039/C8CP01539B.

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 Urheber:
Graneek, J. B.1, 2, 3, Autor           
Bailey, W. C.4, Autor
Schnell, M.1, 2, 3, Autor           
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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 Zusammenfassung: 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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Sprache(n): eng - English
 Datum: 2018-03-082018-07-312018-08-032018-09-14
 Publikationsstatus: Erschienen
 Seiten: 8
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1039/C8CP01539B
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Titel: Physical Chemistry Chemical Physics
  Kurztitel : Phys. Chem. Chem. Phys.
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Cambridge, England : Royal Society of Chemistry
Seiten: 8 Band / Heft: 34 Artikelnummer: - Start- / Endseite: 22210 - 22217 Identifikator: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1