DOI

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 оригиналаанглийский
Страницы (с-по)43-46
Число страниц4
ЖурналJournal of Structural Chemistry
Том59
Номер выпуска1
Дата раннего онлайн-доступа16 мар 2018
DOI
СостояниеОпубликовано - 2018

    Предметные области Scopus

  • Физическая и теоретическая химия
  • Неорганическая химия
  • Химия материалов

ID: 18250536