TheoreticalStudy of tautomerism ofmethyl uracil in the gas phase

The current work is a theoretical study of the tautomerism of 1-methyluracil (1-Mu) in the gasphase.Three structures were found in the isomerization reaction of 1-methyluracil.Two possible unimolecularpathways for 1-methyluracil have been studied. In these two reactions, the hydrogen abstractions N―H→O wasconsidered.The potential energy surface for trajectories was determined for 3 tautomers and 2 transition states.Alldynamics calculations were performed by VTST/MT using the MPWB1K level with the 6-311++G(d,p) basis set tobuild the potential energy surface, calculations are performed using the GAUSSRATE9.1 program.

کلیدواژه ها:

Kinetics ، Potential- Energy Surface ، Rate Constant ، Tunneling