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Bioresources and Bioprocessing

Table 1 Parameters calculated by DFT for different aprotic solvent molecules

From: Study on synthesis of ursodeoxycholic acid by reduction of 7-ketolithocholic acid in double aprotic solvents and molecular simulations

 

ELUMO (eV)

EHOMO (eV)

ΔE (eV)

µ (Debye)

DMI

2.181334

− 6.498557

8.679891

3.5009

HMPA

0.610348

− 6.061067

6.671415

3.7477

DMPU

0.405026

− 6.257742

6.662768

4.0963

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