Akram Manjur O, Martin Caleb D, Dutton Jason L
Baylor University, Department of Chemistry and Biochemistry, One Bear Place #97348, Waco, Texas 76798, United States.
La Trobe University, Department of Chemistry, La Trobe Institute for Molecular Science, Melbourne, Victoria 3086,Australia.
Inorg Chem. 2023 Aug 21;62(33):13495-13504. doi: 10.1021/acs.inorgchem.3c01872. Epub 2023 Aug 10.
The Lewis acidity of primary, secondary, and tertiary boranes with phenyl, pentafluorophenyl, and all three isomers of the C-substituted icosahedral carboranes (, , and ) was investigated by computing their fluoride, hydride, and ammonia affinities as well as their global electrophilicity indices and LUMO energies. From these calculations, it was determined that the substituent effects on the Lewis acidity of these boranes follow the trend of -carborane > -carborane > -carborane > CF > CH.
通过计算一级、二级和三级硼烷与苯基、五氟苯基以及三种碳取代二十面体碳硼烷（、和）异构体的氟化物、氢化物和氨亲和力，以及它们的全局亲电指数和最低未占分子轨道（LUMO）能量，研究了这些硼烷的路易斯酸度。从这些计算中可以确定，这些硼烷的路易斯酸度的取代基效应遵循以下趋势：-碳硼烷>-碳硼烷>-碳硼烷>CF>CH。
