Article ID Journal Published Year Pages File Type
5379593 Chemical Physics Letters 2015 15 Pages PDF
Abstract

- DFT and QTAIM are used to analyze intermolecular forces in deep eutectic solvents.
- Molecular level features were studied for deep eutectic solvents melting points.
- The electronic density of cage critical points is used for describing melting points.
- Melting points are mainly due to the charge delocalization process.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
An approach for the rationalization of melting temperature for deep eutectic solvents from DFT
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