Quantum-chemical study of compounds containing intramolecular O-H…O=C bond |
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Authors: | V V Varfolomeeva |
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Institution: | 1.Korolev Samara State Aerospace University,Samara,Russia |
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Abstract: | New results of the study of stable intermediates containing an intramolecular hydrogen bond O-H…O=C in the gas phase and solvents,
carbon tetrachloride and dioxane, were analyzed. The structural and energy characteristics of the stable conformers of these
compounds were determined by a MR2/6-311++G(d, p) method. The most stable is the hydrogen-bonded conformer of 1-hydroxy-1-chloroethyl
acetate molecule. The approaches to accounting for the effects of the O-H…O=C intramolecular hydrogen bonding on the molecules
reactivity were discussed. |
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