01850nas a2200205   4500008004100000022001400041245011800055210006900173260000800242300001400250490000700264520113500271100001701406700002401423700001901447700001801466700001901484700001701503856012401520       2021                        eng d  a0276-733300aSubstrate, catalyst, and solvent: the triune nature of multitasking reagents in hydroboration and cyanosilylation0 aSubstrate catalyst and solvent the triune nature of multitasking  cAPR  a1104-11120 v403 a<p>A truly green chemical process would avoid the use of an external catalyst, while still achieving high efficiency. This has been realized in the very recent past for hydroboration, cyanosilylation, acetalization, and the aza-Michael addition, among other reactions. The current combined computational and experimental study unlocks the secret to how this highly desirable outcome is accomplished: one of the reactants in the process also acts as the catalyst. Specifically, this is shown (i) for the important hydroboration reaction, with pinacolborane (HBpin) as the hydroborating reagent and benzaldehyde, acetophenone, benzoic acid and p-methoxyphenylacetylene as the hydroborated substrates, and (ii) for cyanosilylation, with trimethylcyanosilane (TMSCN) as the cyanosilylating agent and benzaldehyde as the substrate. The mechanistic understanding thus gained has then been further exploited experimentally to bring hydroboration and cyanosilylation closer to experimental conditions in catalysis. These insights can potentially be expanded to the rapidly growing area of solvent-free and internal catalyst chemistry.</p>1 aDixit, Ruchi1 aBisai, Milan, Kumar1 aYadav, Sandeep1 aYadav, Vinita1 aSen, Sakya, S.1 aVanka, Kumar  uhttps://library.ncl.res.in/content/substrate-catalyst-and-solvent-triune-nature-multitasking-reagents-hydroboration-and