Quantum chemical study of ethynylfullerenes
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| 024 | 7 | 0 | |a 10.1134/S1070428015020232 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1134/S1070428015020232 | ||
| 245 | 0 | 0 | |a Quantum chemical study of ethynylfullerenes |h [Elektronische Daten] |c [M. Makarova, S. Semenov, R. Kostikov] |
| 520 | 3 | |a 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. | |
| 540 | |a Pleiades Publishing, Ltd., 2015 | ||
| 700 | 1 | |a Makarova |D M. |u St. Petersburg State University, Universitetskii pr. 26, 198504, St. Petersburg, Russia |4 aut | |
| 700 | 1 | |a Semenov |D S. |u St. Petersburg State University, Universitetskii pr. 26, 198504, St. Petersburg, Russia |4 aut | |
| 700 | 1 | |a Kostikov |D R. |u St. Petersburg State University, Universitetskii pr. 26, 198504, St. Petersburg, Russia |4 aut | |
| 773 | 0 | |t Russian Journal of Organic Chemistry |d Pleiades Publishing |g 51/2(2015-02-01), 273-276 |x 1070-4280 |q 51:2<273 |1 2015 |2 51 |o 11178 | |
| 856 | 4 | 0 | |u https://doi.org/10.1134/S1070428015020232 |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/S1070428015020232 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Makarova |D M. |u St. Petersburg State University, Universitetskii pr. 26, 198504, St. Petersburg, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Semenov |D S. |u St. Petersburg State University, Universitetskii pr. 26, 198504, St. Petersburg, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kostikov |D R. |u St. Petersburg State University, Universitetskii pr. 26, 198504, St. Petersburg, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Russian Journal of Organic Chemistry |d Pleiades Publishing |g 51/2(2015-02-01), 273-276 |x 1070-4280 |q 51:2<273 |1 2015 |2 51 |o 11178 | ||