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Molecular Descriptor
Molecular Descriptor HOME > RESEARCH > Molecular Descriptor
Finding the optimal ionic liquids and/or ionic liquids mixture
for a specific application is the ultimate goals of our Lab.
Theories
The molecule structure implicitly contains all the chemical information.
Theoretically, the information encoded in the molecular structure can be convert
into one or more numbers – called molecular descriptors (~>3000)
Constitutiona Topological Geometric
Molecular weight
Number of atoms
Number of ring
Number of bonds
Kier flexibility index
Information content
Bonding information content
Structural information content
Moment of inertia A,B,C
Molecular volume
Molecular surface area
Electrostatic Quantum-Chemical Thermodynamic
Max (Min) partial charge
Polarity parameters
Topographic electronic index
Partial positive/negative charges
Energy related descriptors
HUMO/LUMO energy
Nucleophilic/electrophilic index
Max (Min) net atomic charges
Zero point vibration energy
Highest/Lowest vibration frequency
Total enthalpy
Total entropy
Figure 1. Molecular descriptor categories
Molecular descriptors can be generated by several softwares (CODESSA, DRAGON, etc.)
Figure 2. Illustration of softwares used to optimize molecular structure (Gaussian) and generate molecular descriptors
               (CODESSA)
The properties or activity of ionic liquids can be predicted /estimated from quantitative properties/activities-structure
relationship (QSPR/ QSAR) models
Figure 3. Molecular descriptors in QSPR/QSAR study
Figure 4. Strategy to develop QSPR/QSAR models
Reverse decoding from molecular descriptor to molecular structure:
statistical techniques are employed to find out the optimal ionic liquids or ionic liquids mixture for a specific application
Figure 5. Smart Block Search for finding the optimal ionic liquids structure from optimal molecular descriptors
On-going researches
Prediction of enzymatic reactions in ionic liquids
Optimization of cellulose-dissolving ionic liquids
Prediction partition coefficient of solutes in ionic liquids