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

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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 U.K.
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-06-05 00:00:00 , DOI: 10.1021/acs.jpca.8b03613
Conor D. Rankine ₁ , João Pedro F. Nunes ₁ , Tomas W. B. Lock Feixas ₁ , Stuart Young ₁ , Derek A. Wann ₁

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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.

中文翻译：

使用气体电子衍射的4-（二甲基氨基）苄腈结构：英国唯一的气体电子衍射仪的新生命

对气相分子结构的持续需求导致了以前位于雷丁大学的气相电子衍射仪的重新调试。气体电子衍射仪，现在是英国唯一的一种，目前存放在约克大学，在这里它被常规用于直接确定气相中分离出的分子的结构。该仪器装有空气加热喷嘴组件，以增加气相中可研究的分子范围；本文通过高温下4-（二甲基氨基）苄腈（DMABN）气相结构的测定证明了这种组装的功效。使用Grimme等人的B2PLYP DFT功能进行的一系列补充理论计算。具有相关一致的双精度基数集，还介绍了三重和四重ζ质量。实验和理论结构参数之间的一致性证明了所应用理论计算和气相结构解决方案的准确性。

更新日期：2018-06-05

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