Journal
ASIAN JOURNAL OF ORGANIC CHEMISTRY
Volume 9, Issue 12, Pages 2136-2143Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ajoc.202000424
Keywords
Anthranils; actives ester; aza-oxyallyl cation; DFT calculations
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Funding
- DST (Department of Science and Technology), New Delhi [DST/INSPIRE/04/2015/001075]
- Central University of Rajasthan (DST-FIST) [SR/FST/CSI-257/2014(C)]
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Herein, we report a multicomponent approach to access hexafluoroisopropyl activated esters using anthranil and aza-oxyallyl cation with hexafluoroisopropyl alcohol (HFIP) under mild reaction conditions. Activated (HFIP) esters synthesized via this approach serve as an important intermediate to obtain coveted 1,4-benzodiazepine-3,5-dione derivatives. The mechanism of the reaction was studied quantum mechanically using density functional theory (DFT) with functional M06-2X and 6-31G (d, p) basis set. Different pathways were investigated. Calculated results reveal probable involvement of two mechanisms in current transformation.
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