Theoretical studies on tautomerism of ۴-H ydroxyco umarin derivatives in gas phase and solution

The c hemical pro perties of ۴- Hydroxycoumarin derivatives have been extensi vely studied . The re lative stability of three tautomers in the gas phase and solution (using PCM model) are evalua ted by usin g DFT method. The variation of dip ole moment s and charges on atoms with change of solvent is also studied.

کلیدواژه ها:

Tauto merism ، ۴- Hydroxycoumarin ، DFT ، PCM ، NBO