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

Abstract

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(2d,2p) 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.