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

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.

Direct Experimental Observation of in situ Dehydrogenation of an Amine–Borane System Using Gas Electron Diffraction

“…GED data were acquired using the University of York gas electron diffractometer An accelerating voltage of around 42.2 keV was used, giving an electron wavelength of approximately 6.0 pm. Electron-sensitive image plates (Fuji BAS-IP MS 2025) were used to record scattering intensities.…”

“…The product was characterised by NMR and IR spectroscopy as well as Mass Spectrometry. Yield: 95%; 1 H NMR (CD 2 Cl 2 , 400 MHz): δ 1.1-1.9 (q, 3H, 1 J BH = 89.6 Hz, BH 3 ), 2.27 (m, 1H, 1 H of NC-CH 2 ), 2.35 (m, 1H, 3 J HH = 7.9 Hz, 1 H of NC-CH 2 ), 3.37 (quint, 3 J HH = 7.9 Hz, 2H of CH 2 NCH 2 ), 3.97 (quint, 2H, 3 *Thermo Fisher Scientific IS5FT-IR Gas Electron Diffraction GED data were acquired using the University of York gas electron diffractometer 72 An accelerating voltage of around 42.2 keV was used, giving an electron wavelength of approximately 6.0 pm. Electron-sensitive image plates (Fuji BAS-IP MS 2025) were used to record the scattering intensities.…”

Structural and thermochemical studies of pyrrolidine borane and piperidine borane by gas electron diffraction and quantum chemical calculations

“…GED data were acquired using the University of York gas electron diffractometer. 46 An accelerating voltage of around 42.2 keV was used, giving an electron wavelength of approximately 6.0 pm. Electron-sensitive image plates were used to record the scattering intensities.…”

Volatile and Thermally Stable Polymeric Tin Trifluoroacetates

“…GED data for 1, 2, and 6 were acquired using the University of York gas electron diffractometer. 66 An accelerating potential of 42. S17 and S47, respectively.…”

“…GED data for 1, 2, and 6 were acquired using the University of York gas electron diffractometer. 66 An accelerating potential of 42.22 kV was applied to produce an electron emission current of 0.66 μA and an electron wavelength of ca. 5.85 pm.…”