Quantum chemical study of the molecular structure of the sodium dodecylsulfate complexes with glycine and cysteine

The quantum chemical modeling of sodium dodecylsulfate (DDSNa) complexes with glycine (Gly) and cysteine (Cys) is carried out at the DFT/B97D level using the Grimme hybrid exchange-correlation functional with a dispersion correction and the 6-311++G(2 d ,2 p ) basis set. The structure of the Gly and...

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Bibliographic Details
Published in:Journal of structural chemistry 2017-12, Vol.58 (8), p.1604-1610
Main Authors: Giricheva, N. I., Kurbatova, M. S., Tyunina, E. Yu, Badelin, V. G.
Format: Article
Language:English
Subjects:
Atomic
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Cysteine
Density distribution
Electron density
Glycine
Inorganic Chemistry
Molecular
Molecular structure
Optical and Plasma Physics
Physical Chemistry
Quantum chemistry
Solid State Physics
Stability analysis
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Summary:The quantum chemical modeling of sodium dodecylsulfate (DDSNa) complexes with glycine (Gly) and cysteine (Cys) is carried out at the DFT/B97D level using the Grimme hybrid exchange-correlation functional with a dispersion correction and the 6-311++G(2 d ,2 p ) basis set. The structure of the Gly and Cys molecular and zwitterionic forms is examined. The structures and the formation energies of DDSNa…Gly and DDSNa…Cys complexes are determined. The effect of the amino acid structural features on the stability of the complexes they form with DDSNa is analyzed. The NBO analysis of the electron density distribution in the DDSNa molecule is performed.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476617080182