caa a22 4500 60553098X CHVBK 20210128100826.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1134/S1070428015020232 doi (NATIONALLICENCE)springer-10.1134/S1070428015020232 Quantum chemical study of ethynylfullerenes [Elektronische Daten] [M. Makarova, S. Semenov, R. Kostikov] DFT PBE0/cc-pVDZ method was applied to calculate the structural parameters of C60C(CCH)2, C60H2, C60H(t-Bu), C60HCCH, C60(CCH)2 molecules, and of the corresponding carbanions. The length of the carbon-carbon fullerene after the binding with the diethynylcarbene, atoms and/or radicals increases to 1.565, 1.577, 1.587, 1.591, 1.616 Å respectively, but in the relatively stable fulleride anions C60(t-Bu)− and C60CCH− this bond has a normal length of 1.525 Å. Acetylenide anions C60HCC−, C60(CCH)CC−, and C60C(CCH)CC− are weaker as Brønsted bases than the hypothetical dodecahedrane analogs, but stronger than C60(t-Bu)−, C60CCH−, and C60H− fulleride anions where the charge is localized on the fullerene core. Pleiades Publishing, Ltd., 2015 Makarova M. St. Petersburg State University, Universitetskii pr. 26, 198504, St. Petersburg, Russia aut Semenov S. St. Petersburg State University, Universitetskii pr. 26, 198504, St. Petersburg, Russia aut Kostikov R. St. Petersburg State University, Universitetskii pr. 26, 198504, St. Petersburg, Russia aut Russian Journal of Organic Chemistry Pleiades Publishing 51/2(2015-02-01), 273-276 1070-4280 51:2<273 2015 51 11178 https://doi.org/10.1134/S1070428015020232 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/S1070428015020232 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Makarova M. St. Petersburg State University, Universitetskii pr. 26, 198504, St. Petersburg, Russia aut NATIONALLICENCE 700 1- Semenov S. St. Petersburg State University, Universitetskii pr. 26, 198504, St. Petersburg, Russia aut NATIONALLICENCE 700 1- Kostikov R. St. Petersburg State University, Universitetskii pr. 26, 198504, St. Petersburg, Russia aut NATIONALLICENCE 773 0- Russian Journal of Organic Chemistry Pleiades Publishing 51/2(2015-02-01), 273-276 1070-4280 51:2<273 2015 51 11178