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Quantum-chemical study on cytosine nitrosonium complexes

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Abstract

Cytosine complexes with nitrosonium ion were studied by the RI-MP2/L1 method. Addition of nitrosonium ion to cytosine tautomers leads to formation of a set of nitrosonium complexes with different structures (1η–3η). n-Complexes formed via NO+ coordination to the nitrogen and oxygen atoms are energetically more favorable than π-complexes. The complex of cytosine as 4-aminopyrimidin-2(1H)-one tautomer with nitrosonium ion coordinated to the carbonyl oxygen atom occupies the global minimum on the potential energy surface. Structural features of the complexes are discussed.

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Authors and Affiliations

  1. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, pr. Akademika Lavrent’eva 9, Novosibirsk, 630090, Russia

    R. V. Andreev, G. I. Borodkin & V. G. Shubin

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  1. R. V. Andreev
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  3. V. G. Shubin
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Dedicated to Full Member of the Russian Academy of Sciences I.P. Beletskaya on her jubilee

Original Russian Text © R.V. Andreev, G.I. Borodkin, V.G. Shubin, 2013, published in Zhurnal Organicheskoi Khimii, 2013, Vol. 49, No. 3, pp. 444–450.

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Andreev, R.V., Borodkin, G.I. & Shubin, V.G. Quantum-chemical study on cytosine nitrosonium complexes. Russ J Org Chem 49, 432–438 (2013). https://doi.org/10.1134/S1070428013030202

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