Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 130, Issue 37, Pages 12254-+Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja805000g
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- Swedish Science Research Council
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In this theoretical study we have investigated the effect of low-energy electrons attached onto a 3'-guanine monophosphate, 3'-GMP, in the gas phase and in aqueous solution. DFT calculations with B3LYP/DZP++ were performed to study the C3'-O3' bond break of a 3'-GMP radical anion. Our results show that low-energy electrons, if attached to a 3'-GMP with a neutrally charged phosphate group, can easily induce a C3'-O3' bond break in both the gas phase and aqueous solution. The activation energy was found here to be 10.3 kcal/mol in the gas phase and, even lower, 5.3 kcal/mol in aqueous solution, In comparison with calculated activation energies for other nucleotides the 3'-GMP has the lowest energy barrier in aqueous solution.
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