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 Title: ELECTRON-WITHDRAWING EFFECTS ON THE MOLECULAR STRUCTURE OF 2- AND 3-NITROBENZONITRILE REVEALED BY BROADBAND MICROWAVE SPECTROSCOPY Author(s): Graneek, Jack B. Contributor(s): Schnell, Melanie Subject(s): Structure determination Abstract: Nitrobenzonitrile consists of two electron-withdrawing groups, which have negative inductive and mesomeric effects on the phenyl ring resulting in interesting physical properties. 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. For both molecules, the main isotopologues and all isotopologues of the respective $^{13}$C-, $^{15}$N-, $^{18}$O-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. 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. Issue Date: 06/18/18 Publisher: International Symposium on Molecular Spectroscopy Citation Info: APS Genre: Conference Paper / Presentation Type: Text Language: English URI: http://hdl.handle.net/2142/100569 DOI: 10.15278/isms.2018.ML04 Other Identifier(s): ML04 Date Available in IDEALS: 2018-08-172018-12-12
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