Synthesis, structure and DFT calculations of 1,2-N-substituted o-carboranes
Synthesis, structure and DFT calculations of 1,2-N-substituted o-carboranes
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1,2-N-取代邻碳硼烷的合成、结构和DFT计算
DOI：
10.1039/c8dt04877k
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发表时间：
2019
影响因子：
4
通讯作者：
Xiao Xu-Qiong
中科院分区：
文献类型：
--
作者：
Pang Ronglin;Li Junxia;Cui Zhongzheng;Zheng Cheng;Li Zhifang;Chen Weifeng;Qi Fan;Su Li;Xiao Xu-Qiong
合成了一系列1，2-N-取代邻碳硼烷。比较了仲氨基邻碳硼烷3的C-C键长。讨论了苄基的电子效应与C-C距离的关系。有和没有色散能校正的DFT计算表明，显着的吸引力的色散力，这是从骨架的o-碳硼烷笼。
A series of 1,2-N-substituted o-carboranes were obtained. The C–C bond lengths of secondary-amino o-carboranes 3 were compared. The relationship between C–C distances and the electron effects of the benzyl groups was discussed. DFT calculations with and without dispersion energy correction show that significant attractive dispersion forces were present, which arise from the skeletons of the o-carborane cages.