Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН

Лаборатория изучения механизмов органических реакций

Keto-enol tautomerization of acetaldehyde

H3C‒CH=O • nH2O ⇄   [TS • nH2O] ⇄   H2C=CH‒OH • nH2O     (n = 0,1,2)

Energy (without ZPE) and geometry by DFT/PBE/L1 (cc-pVDZ) (PRIRODA program).

Click to energy level to view 3D structure (run Jmol java-applet). Click to level inscription to download or open xyz coordinates file.
61.96 61.96 20.56 20.56 9.86 9.86 0.16 0.16 0.00 0.00 -1.19 -1.19 -7.97 -7.97 -15.10 -15.10 -19.88 -19.88
Imaginary frequency (1331 cm-1) of the TS-2aq transition state.


IRC path for keto-2aq ⇄ enol-2aq


Download IRC in xyz format:    keto⇄enol    keto-aq⇄enol-aq    keto-2aq⇄enol-2aq   
TS with freq in molden format:    keto⇄enol    keto-aq⇄enol-aq    keto-2aq⇄enol-2aq