caa a22 4500 605530661 CHVBK 20210128100824.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1134/S1070428015050140 doi (NATIONALLICENCE)springer-10.1134/S1070428015050140 Quantum-chemical investigation of nitrosonium complexes of complementary pair 1-methylcytosine-9-methylguanine [Elektronische Daten] [R. Andreev, G. Borodkin, V. Shubin] By the method RI-MP2/L1 nitrosonium complexes were explored of 1-methylcytosine and 9-methylguanine, structural analogs of nucleotide bases cytosine and guanine, as well as of their complementary pair. The addition of a nitrosonium cation to the molecules of these compounds and to their pair leads to the formation of various types of nitrosonium complexes (1η-3η). n-Complexes with the coordination of NO+ cation to nitrogen and oxygen atoms are commonly more feasible in energy as compared with π-complexes. The complex with cation NO+ coordinated at the oxygen atom of the carbonyl group and N7 atom of the guanine fragment of the pair corresponds to the global minimum on the potential energy surface. The energy gain at the interaction of nitrosonium complexes of 1-methylcytosine and 9-methylguanine with 9-methylguanine and 1-methylcytosine respectively is usually larger than at the formation of a neutral pair 1-methylcytosine-9-methylguanine. Pleiades Publishing, Ltd., 2015 Andreev R. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, pr. Akademika Lavrent'eva 9, 630090, Novosibirsk, Russia aut Borodkin G. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, pr. Akademika Lavrent'eva 9, 630090, Novosibirsk, Russia aut Shubin V. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, pr. Akademika Lavrent'eva 9, 630090, Novosibirsk, Russia aut Russian Journal of Organic Chemistry Pleiades Publishing 51/5(2015-05-01), 664-669 1070-4280 51:5<664 2015 51 11178 https://doi.org/10.1134/S1070428015050140 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1134/S1070428015050140 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Andreev R. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, pr. Akademika Lavrent'eva 9, 630090, Novosibirsk, Russia aut NATIONALLICENCE 700 1- Borodkin G. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, pr. Akademika Lavrent'eva 9, 630090, Novosibirsk, Russia aut NATIONALLICENCE 700 1- Shubin V. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, pr. Akademika Lavrent'eva 9, 630090, Novosibirsk, Russia aut NATIONALLICENCE 773 0- Russian Journal of Organic Chemistry Pleiades Publishing 51/5(2015-05-01), 664-669 1070-4280 51:5<664 2015 51 11178