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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

Harvard

Makarova, MV, Semenov, SG & Kostikov , RR 2018, 'A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene derivatives', Journal of Structural Chemistry, vol. 59, no. 1, pp. 43-46. https://doi.org/10.1134/S0022476618010079

APA

Makarova, M. V., Semenov, S. G., & Kostikov , R. R. (2018). A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene derivatives. Journal of Structural Chemistry, 59(1), 43-46. https://doi.org/10.1134/S0022476618010079

Vancouver

Makarova MV, Semenov SG, Kostikov RR. A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene derivatives. Journal of Structural Chemistry. 2018;59(1):43-46. https://doi.org/10.1134/S0022476618010079

Author

Makarova, M.V. ; Semenov, S. G. ; Kostikov , R.R. / A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene derivatives. In: Journal of Structural Chemistry. 2018 ; Vol. 59, No. 1. pp. 43-46.

BibTeX

@article{9e7d484477be46ae930d357a815511af,
title = "A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene derivatives",
abstract = "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. ",
keywords = "CH-acid, DFT, acetylenes, carbanion, fullerene, lone pair, solvent effects",
author = "M.V. Makarova and Semenov, {S. G.} and R.R. Kostikov",
note = "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",
year = "2018",
doi = "10.1134/S0022476618010079",
language = "English",
volume = "59",
pages = "43--46",
journal = "Journal of Structural Chemistry",
issn = "0022-4766",
publisher = "Springer Nature",
number = "1",

}

RIS

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