1、The free energy of solvation is well correlated with the dipole moments of 2 thioxanthine tautomer.
2、The geometries, relative energies, and activation energy of the tautomer and transition state were determined.
3、Theoretical study on water-assisted transfer reaction mechanism of 2,6-dithioxanthine tautomer
4、Two potential Wells are found. One corresponds to the normal cytosine, while the other corresponds to its imino tautomer.
5、Then, using another tautomer(2H-indazole form), all of the above processes were repeated to investigate the effect of tautomerism upon the QSAR modelling.
