caa a22 4500 605528721 CHVBK 20210128100814.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1134/S1070428015060135 doi (NATIONALLICENCE)springer-10.1134/S1070428015060135 Quantum chemical study of the formation of imidazolaphane system in the reaction of 2-methylimidazole with 1,3-diiodopropan-2-one [Elektronische Daten] [V. Shagun, N. Yarosh, L. Shagun] The formation of 12,52,92-trimethyl-3,7,11-trioxo-1,5,9(1,3)-triimidazolacyclododecaphane-11,51,91-triium triodide by the alkylation of 2-methylimidazole with 1,3-diiodopropan-2-one has been simulated by quantum chemical calculations at the DFT B3LYP level of theory. The reaction involves quaternization of the more nucleophilic N3 atom of 2-methyl-1H-imidazole with 1,3-diiodopropan-2-one and subsequent autoalkylation of the quaternization product. Pleiades Publishing, Ltd., 2015 Shagun V. Favorskii Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, ul. Favorskogo 1, 664033, Irkutsk, Russia aut Yarosh N. Favorskii Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, ul. Favorskogo 1, 664033, Irkutsk, Russia aut Shagun L. Favorskii Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, ul. Favorskogo 1, 664033, Irkutsk, Russia aut Russian Journal of Organic Chemistry Pleiades Publishing 51/6(2015-06-01), 893-898 1070-4280 51:6<893 2015 51 11178 https://doi.org/10.1134/S1070428015060135 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/S1070428015060135 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Shagun V. Favorskii Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, ul. Favorskogo 1, 664033, Irkutsk, Russia aut NATIONALLICENCE 700 1- Yarosh N. Favorskii Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, ul. Favorskogo 1, 664033, Irkutsk, Russia aut NATIONALLICENCE 700 1- Shagun L. Favorskii Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, ul. Favorskogo 1, 664033, Irkutsk, Russia aut NATIONALLICENCE 773 0- Russian Journal of Organic Chemistry Pleiades Publishing 51/6(2015-06-01), 893-898 1070-4280 51:6<893 2015 51 11178