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DFT studies of molecular structure, equilibrium constant for keto-enol tautomerism and geometrical isomerism (E-Z) of 2-amino-1-phenylpropan-1- one (Cathinone)

N. Surendra Babu

Relative tautomerization energies, dipole moments, entropies, enthalpies and Gibbs free energies and the equilibrium contents for the tautomers of cathinone (2-amino-1-phenypropan-1-one) of the two possible (E and Z) isomers was studied by quantum-chemical calculations, using the B3LYP level of calculation with the 6-311G (d,p) basis set in the gas phase with full geometry optimization. The optimized geometries indicate that these molecules show a distinctly non planar configuration. These calculations have been used to establish the most stable tautomer and calculations showed that, the keto form is the most stable form than other isomers in the gas phase and the (Z) isomer is more stable compared to the corresponding (E) isomer