https://www.selleckchem.com/products/bgj398-nvp-bgj398.html le moments, going beyond bulk values, leading to a water molecule count consistent with experimental data. Results suggest that the use of PFFs could be critical in drug discovery to accurately model the complexity of the molecular interactions structuring Mpro.A new method for the generation of tertiary radicals through single electron reduction of alkylsulfones promoted by Zn and 1,10-phenanthroline has been developed. These radicals could be employed in the Giese reaction, affording structurally diverse quaternary products in good yields. With the high modularity and functional group compatibility of sulfones, the utility of this method was demonstrated by intramolecular and iterative reactions to give complex structures. The radical generation process was investigated by control experiments and theoretical calculations.We report the reactivity between the water stable Lewis acidic trioxatriangulenium ion (TOTA+) and a series of Lewis bases such as phosphines and N-heterocyclic carbene (NHC). The nature of the Lewis acid-base interaction was analyzed via variable temperature (VT) NMR spectroscopy, single-crystal X-ray diffraction, UV-visible spectroscopy, and DFT calculations. While small and strongly nucleophilic phosphines, such as PMe3, led to the formation of a Lewis acid-base adduct, frustrated Lewis pairs (FLPs) were observed for sterically hindered bases such as P( t Bu)3. The TOTA+-P( t Bu)3 FLP was characterized as an encounter complex, and found to promote the heterolytic cleavage of disulfide bonds, formaldehyde fixation, dehydrogenation of 1,4-cyclohexadiene, heterolytic cleavage of the C-Br bonds, and interception of Staudinger reaction intermediates. Moreover, TOTA+ and NHC were found to first undergo single-electron transfer (SET) to form [TOTA]·[NHC]˙+, which was confirmed via electron paramagnetic resonance (EPR) spectroscopy, and subsequently form a [TOTA-NHC]+ adduct or a mixture of pr