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Structure of 4-(Dimethylamino)benzonitrile Using Gas Electron Diffraction: A New Lease of Life for the Only Gas Electron Diffractometer in the UK

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Author(s)

  • Conor D Rankine
  • João Pedro F Nunes
  • Tomas W B Lock Feixas
  • Stuart Young
  • Derek A Wann

Department/unit(s)

Publication details

JournalJournal of Physical Chemistry A
DateAccepted/In press - 5 Jun 2018
DateE-pub ahead of print (current) - 5 Jun 2018
Issue number25
Volume122
Number of pages10
Pages (from-to)5656-5665
Early online date5/06/18
Original languageEnglish

Abstract

The continued demand for gas-phase molecular structures has led to the recommissioning of a gas electron diffractometer, formerly housed at the University of Reading. The gas electron diffractometer, now the only one of its kind in the U.K., is currently housed at the University of York, where it is now used routinely to determine directly structures of isolated molecules in the gas phase. The instrument has been fitted with an air-heated nozzle assembly to increase the range of molecules accessible to study in the gas phase; the efficacy of this assembly is demonstrated in this article via the determination of the gas-phase structure of 4-(dimethylamino)benzonitrile (DMABN) at high temperature. A series of complementary theoretical calculations using the B2PLYP DFT functional of Grimme et al. with correlation-consistent basis sets of double, triple, and quadruple-ζ quality are also presented. The agreement between the experimental and theoretical structural parameters attests to the accuracy of the applied theoretical calculations and of our gas-phase structural solution.

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© 2018 American Chemical Society. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details

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