Additivity of ring distortions in halogen-substituted aromatics: a gas-phase electron diffraction and computational study.
Additivity of ring distortions in halogen-substituted aromatics: a gas-phase electron diffraction and computational study.
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卤素取代芳烃中环畸变的加和性：气相电子衍射和计算研究。
DOI：
10.1021/jp073581o
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发表时间：
2007
期刊：
影响因子：
--
通讯作者：
D. Rankin
中科院分区：
文献类型：
--
作者：
D. Wann;S. Masters;H. Robertson;D. Rankin
用电子衍射和计算方法测定了1，2，3-三氟苯、1，3，5-三氟苯、2，6-二氟吡啶和2，6-二氯吡啶的气相结构。现代实验方法所提供的精确度使我们能够在环的几何参数中发现微妙的趋势。实验和理论结构之间也进行了比较。虽然苯环上的多个氟取代基的影响被证明是或多或少的添加剂，由氮和卤素取代基取代环碳原子所引起的变形是没有的。
The gas-phase structures of 1,2,3-trifluorobenzene, 1,3,5-trifluorobenzene, 2,6-difluoropyridine, and 2,6-dichloropyridine have been determined using electron diffraction and computational methods. The accuracy afforded by modern experimental methods has allowed subtle trends to be identified in the geometrical parameters of the rings. Comparisons have also been made between experimental and theoretical structures. Although the effects of multiple fluorine substituents on a benzene ring are shown to be more or less additive, distortions caused by replacement of a ring carbon atom by nitrogen and by halogen substituents are not.