期刊
ORGANOMETALLICS
卷 40, 期 8, 页码 1104-1112出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.organomet.1c00070
关键词
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资金
- Department of Science and Technology (DST) [EMR/2014/000013]
- Council of Scientific and Industrial Research (CSIR)
- CSIR-Young Scientist Contingency Grant [YSA000726]
- PARAM Brahma Facility under the National Supercomputing Mission, Government of India, at the Indian Institute of Science Education and Research (IISER) Pune
The study reveals a method to avoid external catalysts and achieve high efficiency in chemical reactions, along with the mechanism behind this highly desirable outcome through a combination of experimental and computational studies.
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.
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