Research output: Contribution to journal › Article › peer-review
A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene derivatives. / Makarova, M.V.; Semenov, S. G. ; Kostikov , R.R.
In: Journal of Structural Chemistry, Vol. 59, No. 1, 2018, p. 43-46.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene derivatives
AU - Makarova, M.V.
AU - Semenov, S. G.
AU - Kostikov , R.R.
N1 - Makarova, M.V., Semenov, S.G. & Kostikov, R.R. A Quantum Chemical Study of the Acidity of Acetylene and 1,2-Dihydrobuckminsterfullerene Derivatives. J Struct Chem 59, 43–46 (2018). https://doi.org/10.1134/S0022476618010079
PY - 2018
Y1 - 2018
N2 - 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.
AB - 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.
KW - CH-acid
KW - DFT
KW - acetylenes
KW - carbanion
KW - fullerene
KW - lone pair
KW - solvent effects
UR - http://www.scopus.com/inward/record.url?scp=85044061050&partnerID=8YFLogxK
UR - https://elibrary.ru/item.asp?id=35489624
U2 - 10.1134/S0022476618010079
DO - 10.1134/S0022476618010079
M3 - Article
VL - 59
SP - 43
EP - 46
JO - Journal of Structural Chemistry
JF - Journal of Structural Chemistry
SN - 0022-4766
IS - 1
ER -
ID: 18250536