Reevaluation of Bruice’s proximity orientation |
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Authors: | Rafik Karaman |
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Institution: | Al-Quds University, PO Box 20002, Jerusalem, Occupied Palestinian Territories |
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Abstract: | Ab initio molecular orbital calculations at HF/6-31G, HF/6-31G (d,p) and DFT at B3LYP/6-31G (d,p) levels and molecular mechanics calculations of thermodynamic and kinetic parameters for Bruice’s systems 1-6 indicate that the remarkable acceleration in the cyclization of di-carboxylic semi-esters 1-6 is solely the result of a strain effect and not proximity orientation stemming from the ‘reactive rotamer effect’. |
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