Quantum chemical study of nitrosonium complexes of the 9-methyladenine-1-methylthymine complementary pair. Structure and dynamics
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 605529272 | ||
| 003 | CHVBK | ||
| 005 | 20210128100817.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20150701xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1134/S1070428015070192 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1134/S1070428015070192 | ||
| 245 | 0 | 0 | |a Quantum chemical study of nitrosonium complexes of the 9-methyladenine-1-methylthymine complementary pair. Structure and dynamics |h [Elektronische Daten] |c [R. Andreev, G. Borodkin, V. Shubin] |
| 520 | 3 | |a Nitrosonium complexes of 1-methylthymine and 9-methyladenine, as well as of their complementary pair, have been studied at the RI-MP2/L1 level of theory. The addition of nitrosonium ion to molecules of these compounds or their H-bonded pair gives a set of nitrosonium complexes of different types (1η-3η). The complex with the NO+ ion coordinated to N3 of the adenine moiety corresponds to the global minimum on the potential energy surface. The gain in energy in the interaction of nitrosonium complexes of 1-methylthymine and 9-methyladenine with 9-methyladenine and 1-methylthymine, respectively, is larger than in the formation of a neutral 9-methyladenine-1-methylthymine couple. Specific structural features and dynamics of the nitrosonium complexes are discussed. | |
| 540 | |a Pleiades Publishing, Ltd., 2015 | ||
| 700 | 1 | |a Andreev |D R. |u Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, pr. Akademika Lavrent'eva 9, 630090, Novosibirsk, Russia |4 aut | |
| 700 | 1 | |a Borodkin |D G. |u Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, pr. Akademika Lavrent'eva 9, 630090, Novosibirsk, Russia |4 aut | |
| 700 | 1 | |a Shubin |D V. |u Novosibirsk State University, ul. Pirogova 2, 630090, Novosibirsk, Russia |4 aut | |
| 773 | 0 | |t Russian Journal of Organic Chemistry |d Pleiades Publishing |g 51/7(2015-07-01), 1008-1015 |x 1070-4280 |q 51:7<1008 |1 2015 |2 51 |o 11178 | |
| 856 | 4 | 0 | |u https://doi.org/10.1134/S1070428015070192 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1134/S1070428015070192 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Andreev |D R. |u Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, pr. Akademika Lavrent'eva 9, 630090, Novosibirsk, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Borodkin |D G. |u Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, pr. Akademika Lavrent'eva 9, 630090, Novosibirsk, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Shubin |D V. |u Novosibirsk State University, ul. Pirogova 2, 630090, Novosibirsk, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Russian Journal of Organic Chemistry |d Pleiades Publishing |g 51/7(2015-07-01), 1008-1015 |x 1070-4280 |q 51:7<1008 |1 2015 |2 51 |o 11178 | ||