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

Лаборатория изучения механизмов органических реакций

Water catalysis of 1,5-OH shift


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.
66.88 66.88 30.92 30.92 11.62 11.62 10.04 10.04 3.45 3.45 0.00 0.00
Imaginary frequency (717 cm-1) of the C-O_aq transition state.


IRC path for C_aq ⇄ O_aq



Download IRC in xyz format:    C⇄O    C_aq⇄O_aq   
TS with freq in molden format:    C⇄O    C_aq⇄O_aq