volume 61 issue 8 pages 1631-1634

Quantum chemical calculations of the molecular structures of hybrid amino acid derivatives of fullerene C60

Publication typeJournal Article
Publication date2012-08-01
scimago Q3
SJR0.305
CiteScore2.8
Impact factor
ISSN10665285, 15739171
General Chemistry
Abstract
The stereoselectivity of the formation of hybrid amino acid derivatives of fullerene (AADF) C60 was studied. The energies of the model addition reactions C60 + n C2H6 ⇆ Me n -C60-Me n (1) and C60 + n EtNC4H7Me ⇆ Et n -C60-(NC4H7Me) n (2) (n = 1–3) were calculated by the DFT method B3LYP/6-31G*. The most stable products of reaction (1) are hexamethylated fullerene derivatives in which five Me groups are arranged in the form of a regular pentagon. Among the AADF obtained by reaction (2), 1,4-disubstituted fullerene isomers are most stable. The molecular structures of such isomers were calculated for six biologically active hybrid AADF; the solvent contact areas of these molecules were evaluated.
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Dolinina T. Yu., Luzhkov V. B. Quantum chemical calculations of the molecular structures of hybrid amino acid derivatives of fullerene C60 // Russian Chemical Bulletin. 2012. Vol. 61. No. 8. pp. 1631-1634.
GOST all authors (up to 50) Copy
Dolinina T. Yu., Luzhkov V. B. Quantum chemical calculations of the molecular structures of hybrid amino acid derivatives of fullerene C60 // Russian Chemical Bulletin. 2012. Vol. 61. No. 8. pp. 1631-1634.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1007/s11172-012-0218-z
UR - https://doi.org/10.1007/s11172-012-0218-z
TI - Quantum chemical calculations of the molecular structures of hybrid amino acid derivatives of fullerene C60
T2 - Russian Chemical Bulletin
AU - Dolinina, T Yu
AU - Luzhkov, V B
PY - 2012
DA - 2012/08/01
PB - Springer Nature
SP - 1631-1634
IS - 8
VL - 61
SN - 1066-5285
SN - 1573-9171
ER -
BibTex |
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BibTex (up to 50 authors) Copy
@article{2012_Dolinina,
author = {T Yu Dolinina and V B Luzhkov},
title = {Quantum chemical calculations of the molecular structures of hybrid amino acid derivatives of fullerene C60},
journal = {Russian Chemical Bulletin},
year = {2012},
volume = {61},
publisher = {Springer Nature},
month = {aug},
url = {https://doi.org/10.1007/s11172-012-0218-z},
number = {8},
pages = {1631--1634},
doi = {10.1007/s11172-012-0218-z}
}
MLA
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MLA Copy
Dolinina, T. Yu., and V B Luzhkov. “Quantum chemical calculations of the molecular structures of hybrid amino acid derivatives of fullerene C60.” Russian Chemical Bulletin, vol. 61, no. 8, Aug. 2012, pp. 1631-1634. https://doi.org/10.1007/s11172-012-0218-z.