Structure of 4-(Dimethylamino)benzonitrile Using Gas Electron Diffraction: A New Lease of Life for the Only Gas Electron Diffractometer in the U.K. .
Structure of 4-(Dimethylamino)benzonitrile Using Gas Electron Diffraction: A New Lease of Life for the Only Gas Electron Diffractometer in the U.K. .
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使用气体电子衍射分析 4-（二甲氨基）苯甲腈的结构：英国唯一的气体电子衍射仪的新生命。
DOI：
10.1021/acs.jpca.8b03613
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
Rankine CD
中科院分区：
文献类型：
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作者：
Rankine CD
对气相分子结构的持续需求导致了气体电子衍射仪的重新投入使用，该仪器以前位于阅读大学。气体电子衍射仪，现在是英国唯一的一种，该仪器目前被安置在约克大学，在那里它现在被常规地用于直接测定气相中孤立分子的结构。该仪器已安装了一个空气加热的喷嘴组件，以增加在气相中可访问的研究分子的范围;在本文中，通过测定4-（二甲氨基）苯甲腈（DMABN）在高温下的气相结构证明了该组件的功效。一系列互补的理论计算使用的B2 PLYP DFT功能的格里姆等人。与相关一致的基础上设置的双，三重，四重的质量也提出。实验和理论结构参数之间的协议证明了应用的理论计算和我们的气相结构解决方案的准确性。
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.