V. V. Pelipko, R. Baichurin, E. Kondrashov
Feb 1, 2021
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Journal
Russian Journal of General Chemistry
Abstract
The conditions were optimized for the synthesis of 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3carboxylates based on the reactions of alkyl 3-bromo-3-nitroacrylates with cyclic СН-acids such as cyclohexane-1,3-dione and 5,5-dimethylcyclohexane-1,3-dione. Possible reaction pathways were estimated using quantum chemical calculations [B3LYP/6-311+G(d,p) taking into account solvent effects].