AI Article Synopsis
- The study focused on the Lewis acidity of different types of boranes, which are chemical compounds consisting of boron, by analyzing their ability to accept electrons from fluoride, hydride, and ammonia.
- The research involved calculating various properties, such as global electrophilicity indices and LUMO (Lowest Unoccupied Molecular Orbital) energies, to evaluate the boranes' reactivity.
- Results showed that the acidity was influenced by the types of substituents attached, with the trend showing that -carborane had the highest Lewis acidity compared to the other isomers and substituents like CF and CH.
Article Abstract
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.
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| http://dx.doi.org/10.1021/acs.inorgchem.3c01872 | DOI Listing |
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