I am trying to explain Excited state intramolecular proton transfer(ESIPT) mechanism through DFT method using Gaussian 09.Generally, in ESIPT mechanism the molecule exist in enol form in its electronic ground state. therefore the calculated energy of the ground state enol form would be lesser than its ground state keto tautomer.But, In my case the calculated energy of ground state keto tautomer is less than ground state enol form. moreover,the Potential Energy Surface scanning(PES)[of ground state optimized enol tautomer] was also performed with O-H bond length co-ordinate.the scanning plot has shown least energy of keto tautomer. For ESIPT,can the molecule exist in keto form in its electronic ground state?


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