부산대학교 도서관

DFT PBE0/cc-pVDZ method was applied to calculate the structural parameters of CC(CCH), CH, CH(t-Bu), CHCCH, C(CCH) 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 C( t-Bu) and CCCH this bond has a normal length of 1.525 Å. Acetylenide anions CHCC, C(CCH)CC, and CC(CCH)CC are weaker as Brønsted bases than the hypothetical dodecahedrane analogs, but stronger than C( t-Bu), CCCH, and CH fulleride anions where the charge is localized on the fullerene core. [ABSTRACT FROM AUTHOR]