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Issue 1, 2001

Theoretical studies of nonenzymatic reaction pathways for the three reaction stages of the carboxylation of ribulose-1,5-bisphosphate

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Abstract

Alternative reaction pathways of the nonenzymatic carboxylation of D-ribulose-1,5-bisphosphate (RuBP) have been theoretically deduced by carrying out a series of first-principle calculations on two model systems. Several favorable competing reaction pathways have been found. The optimized geometries of the transition states and intermediates and the calculated relative energies are employed to explore the nature of transition-state stabilizing factors. It has been shown that hydrogen bonding plays a key role in the transition state stabilization in the competing reaction pathways for addition of CO2 and H2O. Substituent effects on the calculated energy barriers are also very large for the addition of CO2, but less important for the subsequent reaction stages. Including solvent effects, the energy barriers calculated for the addition of CO2 become significantly lower, while the energy barriers calculated for the addition of H2O and for the C–C bond cleavage step become significantly and slightly higher, respectively.

Graphical abstract: Theoretical studies of nonenzymatic reaction pathways for the three reaction stages of the carboxylation of ribulose-1,5-bisphosphate

Article information


Submitted
13 Sep 2000
Accepted
30 Oct 2000
First published
11 Dec 2000

J. Chem. Soc., Perkin Trans. 2, 2001, 23-29
Article type
Paper

Theoretical studies of nonenzymatic reaction pathways for the three reaction stages of the carboxylation of ribulose-1,5-bisphosphate

C. Zhan, S. Niu and R. L. Ornstein, J. Chem. Soc., Perkin Trans. 2, 2001, 23 DOI: 10.1039/B007451I

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