Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
DFT PBE0/cc-pVDZ method and the polarizable continuum model were used to determine pK a values for buckminsterfullerene-acetylene hybrids C 60HCCH, C 60HCN, tert-butylacetylene, and propyne relative to tert-BuC 60H in a vacuum, carbon disulfide, tetrahydrofuran, and dimethyl sulfoxide. The energies of the СH-acid molecule and the carbanion (fulleride- or acetylide anion) were calculated using the same number of Gaussian orbitals. The surfaces of cavities formed by molecules and anions in a solvent are composed of spheres encompassing both atomic nuclei and lone electron pairs. An additional sphere excludes the solvent from the inner cavity of the fullerene.
Язык оригинала | английский |
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Страницы (с-по) | 43-46 |
Число страниц | 4 |
Журнал | Journal of Structural Chemistry |
Том | 59 |
Номер выпуска | 1 |
Дата раннего онлайн-доступа | 16 мар 2018 |
DOI | |
Состояние | Опубликовано - 2018 |
ID: 18250536