Protonation of Borylated Carboxonium Derivative [2,6-B10H8O2CCH3]−: Theoretical and Experimental Investigation

Ilya N. Klyukin, Anastasia V. Kolbunova, Alexander S. Novikov, Aleksey V. Nelyubin, Nikita A. Selivanov, Alexander Yu. Bykov, Alexandra A. Klyukina, Andrey P. Zhdanov, Konstantin Yu. Zhizhin, Nikolay T. Kuznetsov
2022 International Journal of Molecular Sciences  
The process of protonation of [2,6-B10H8O2CCH3]− was investigated both theoretically and experimentally. The most suitable conditions for protonation of the derivative [2,6-B10H8O2CCH3]− were found. The process of protonation was carried out in the presence of an excess of trifluoromethanesulfonic acid CF3SO3H at room temperature in dichloromethane solution. The structure of the resulting complex [2,6-B10H8O2CCH3*Hfac]0 was established using NMR data and the results of DFT calculations. An
more » ... ional proton atom Hfac was found to be localized on one of the facets that was opposite the boron atom in a substituted position, and which bonded mainly with one apical boron atom. The main descriptors of the B-Hfac bond were established theoretically using QTAIM and NBO approaches. In addition, the mechanism of [2,6-B10H8O2CCH3]− protonation was investigated.
doi:10.3390/ijms23084190 pmid:35457007 pmcid:PMC9025682 fatcat:i5g7d3f56fdjfkh2u3gcdvhuia