This work considers the use of theoretical ab initio calculations to design a novel molecular trap for excess electrons. The basic principle is to develop a model by which these electrons can be stabilized by charge pockets on the surface of molecules. Calculations reveal that systems with OH groups can form stable hydrogen-bonded networks on one side of a hydrocarbon surface (i.e. cyclohexane sheets), while the hydrogen atoms on the opposite side of this surface form a pocket of positive charge that attracts the extra negative charge.
ASJC Scopus subject areas
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry