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In silico studies to probe the catalytic role of cucurbit[n]uril on [4+2] cycloaddition reaction between cyclopentadiene and methyl acrylate |
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| Authors: | Debashis Sahu Bishwajit Ganguly |
| Institution: | Computation and Simulation Unit (Analytical Discipline and Centralized Instrument Facility), CSIR-Central Salt and Marine Chemicals Research Institute, Bhavnagar, Gujarat 364002, India; Academy of Scientific and Innovative Research, CSIR-Central Salt and Marine Chemicals Research Institute, Bhavnagar, Gujarat 364002, India |
| Abstract: | The catalytic role of cucurbitn]urils on the reactivity and stereoselectivity of the 4+2] cycloaddition reaction between cyclopentadiene and methyl acrylate has been examined with density functional calculations. |
| Keywords: | DFT Diels&ndash Alder reaction Cyclopentadiene Methyl acrylate Cucurbit[n]uril |
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