학술논문
A Computational Study of the Succinimide Derivative Surfactant.
Document Type
Article
Author
Source
Subject
*SUCCINIMIDES
*SURFACE active agents
*DENSITY functional theory
*MOLECULAR structure
*HYDRATION
*HYDROGEN bonding
*HYDROPHILIC compounds
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Language
ISSN
0193-2691
Abstract
Density functional theory of calculations was used to optimize the molecular structures of a succinimide surfactant at B3LYP/6-311 level. The interaction of the surfactant with water molecules was investigated. The hydration shell was formed in the form of H-bonds between the hydrophilic group on the surfactant and water molecules. The binding energy of the system increases due to hydrogen bond formation with the water molecules. [ABSTRACT FROM AUTHOR]