(E)-۳-X-Indoline- ۲-thiones in solution vs. gas phase at D FT levels

In thi s work, the structure a nd stability of importa nt ligands of tyrosine k inase (I-IV), are comp ared and co ntrasted in gas phase vs. solution s (toluene, dichloromethane, met hanol, water) , at B۳LYP /۶-۳۱۱++G ** level of theory. The self-consistent reaction field (SCR F) is employed, at ۲۵°C and ۱atm p ressure.

کلیدواژه ها:

DFT ، (E)-۳-X-indoline-۲-thione ، Solvent ef fect ، SCRF ، Aromaticity ، Nucleophilicity ، E lectrophilicity ، NICS.