Research output: Contribution to journal › Article › peer-review
Mechanisms of supramolecular ordering of water-soluble derivatives of fullerenes in aqueous media. / Lebedev, V.T.; Kulvelis, Yu. V.; Voronin, A.S.; Komolkin, A.V.; Kyzyma, E.A.; Tropin, T. V.; Garamus, V.M.
In: Fullerenes Nanotubes and Carbon Nanostructures, Vol. 28, No. 1, 02.01.2020, p. 30-39.Research output: Contribution to journal › Article › peer-review
}
TY - JOUR
T1 - Mechanisms of supramolecular ordering of water-soluble derivatives of fullerenes in aqueous media
AU - Lebedev, V.T.
AU - Kulvelis, Yu. V.
AU - Voronin, A.S.
AU - Komolkin, A.V.
AU - Kyzyma, E.A.
AU - Tropin, T. V.
AU - Garamus, V.M.
PY - 2020/1/2
Y1 - 2020/1/2
N2 - Fullerenols C-60(OH)(X) and C-70(OH)(X) (X similar to 30) have been studied in aqueous solutions at the concentrations 0.05-22wt% by X-ray and neutron scattering and using modeling hydroxyls' arrangements on carbon cages to explain the molecular assembly defined by hydrophobic and hydrophilic interactions of molecules. In the case of C-60 quantum chemical calculations minimizing molecular energy for different configurations of OH-groups on the carbon cages showed their preferred localization at C-60 spheroids' equatorial zone and at the opposite poles. However, less symmetric hydroxyls' localization on C-70 molecules was found since hydroxyls do not create closed chains on them. As a result, the molecules C-60(OH)(X) are associated into primary chain-like aggregates (similar to 20 units, few nanometers in size) more likely in water than the fullerenols C-70(OH)(X) forming similar groups of lower aggregation degree. For C-60(OH)(X) and C-70(OH)(X) the peculiarities in hydroxyls' grafting affected a coordination of primary groups integrated into secondary and tertiary structures at the distances R similar to 5 nm and R similar to 30 nm at the concentrations C > 5wt% and C > 10wt%, respectively. The discovered mechanism of fullerenols' assembly in water will facilitate their use in chemistry and biomedicine.
AB - Fullerenols C-60(OH)(X) and C-70(OH)(X) (X similar to 30) have been studied in aqueous solutions at the concentrations 0.05-22wt% by X-ray and neutron scattering and using modeling hydroxyls' arrangements on carbon cages to explain the molecular assembly defined by hydrophobic and hydrophilic interactions of molecules. In the case of C-60 quantum chemical calculations minimizing molecular energy for different configurations of OH-groups on the carbon cages showed their preferred localization at C-60 spheroids' equatorial zone and at the opposite poles. However, less symmetric hydroxyls' localization on C-70 molecules was found since hydroxyls do not create closed chains on them. As a result, the molecules C-60(OH)(X) are associated into primary chain-like aggregates (similar to 20 units, few nanometers in size) more likely in water than the fullerenols C-70(OH)(X) forming similar groups of lower aggregation degree. For C-60(OH)(X) and C-70(OH)(X) the peculiarities in hydroxyls' grafting affected a coordination of primary groups integrated into secondary and tertiary structures at the distances R similar to 5 nm and R similar to 30 nm at the concentrations C > 5wt% and C > 10wt%, respectively. The discovered mechanism of fullerenols' assembly in water will facilitate their use in chemistry and biomedicine.
KW - Fullerene
KW - solution
KW - structure
KW - CHEMISTRY
KW - C-60
KW - SCATTERING
UR - http://www.scopus.com/inward/record.url?scp=85073970203&partnerID=8YFLogxK
U2 - 10.1080/1536383X.2019.1671362
DO - 10.1080/1536383X.2019.1671362
M3 - Article
VL - 28
SP - 30
EP - 39
JO - Fullerenes Nanotubes and Carbon Nanostructures
JF - Fullerenes Nanotubes and Carbon Nanostructures
SN - 1536-383X
IS - 1
ER -
ID: 51875815