Correlations between the quantum-chemical parameters of amino acids and regioselectivity of isotope exchange with the spillover hydrogen |
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Authors: | Yu. A. Zolotarev E. V. Laskatelev S. G. Rozenberg Yu. A. Borisov N. F. Myasoedov |
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Affiliation: | (1) Institute of Molecular Genetics, Russian Academy of Sciences, pl. I. V. Kurchatova, 123182 Moscow, Russian Federation;(2) A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 117813 Moscow, Russian Federation |
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Abstract: | The effective charges and the proton affinity of carbon atoms of α-amino acids were calculated by quantum-chemical methods. The relative reactivity of the C−H bonds of amino acids under conditions of high-temperature solid-state catalytic isotope exchange (HSCIE) was studied. Correlations between the electron structure of amino acids and the regioselectivity of the solid-state isotope exchange were established. The reactivity of the carbon atoms with high proton affinity increases under HSCIE conditions. An assumption was made that the interaction of a solid organic compound with the spillover hydrogen can be described as the electrophilic substitution at the saturated and aromatic carbon atoms. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1611–1617, September, 1997. |
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Keywords: | quantum-chemical calculation proton affinity effective charge isotope exchange spillover-hydrogen |
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