Synthesis, structure and DFT calculations of 1,2- N -substituted o -carboranes

作者：Ronglin Pang, Junxia Li, Zhongzheng Cui, Zheng Cheng, Zhifang Li, Weifeng Chen, Fan Qi, Li Su, Xu‐Qiong Xiao · 发表于：Dalton Transactions · 年份：2019 · DOI：10.1039/c8dt04877k · 被引用次数：12 · 研究领域：Boron Compounds in Chemistry、Radiopharmaceutical Chemistry and Applications、Boron and Carbon Nanomaterials Research

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.