Quantum-chemical study on uracil and thymine nitrosonium complexes |
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| Authors: | R V Andreev G I Borodkin V G Shubin |
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| Institution: | 1. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Division, Russian Academy of Sciences, pr. Akademika Lavrent??eva 9, Novosibirsk, 630090, Russia
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| Abstract: | Quantum-chemical calculations at the RI-MP2/L1 level of theory showed that the most energetically favorable complexes of uracil and thymine with nitrosonium cation are those of n-type with NO+ coordination at the nitrogen or oxygen atom. A correlation was found between the experimental and calculated affinities of the dioxo tautomer of thymine for nitrosonium ion ( $ A_{NO^ + } $ ). A linear relation was revealed between $ A_{NO^ + } $ values for structurally similar tautomers of uracil and thymine. |
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