Theoretical Study of tautomerism of methyl uracil in the gas phase
کد مقاله : 1327-PHYSCHEM20
اکرم نوشادی زاده *
چکیده مقاله:
The current work is a theoretical study of the tautomerism of 1-methyluracil (1-Mu) in the gas phase. Three structures were found in the isomerization reaction of 1-methyluracil. Two possible unimolecular pathways for 1-methyluracil have been studied. In these two reactions, the hydrogen abstractions N―H→O was considered. The potential energy surface for trajectories was determined for 3 tautomers and 2 transition states. All dynamics calculations were performed by VTST/MT using the MPWB1K level with the 6-311++G(d,p) basis set to build the potential energy surface and rate constant for reaction paths calculations are performed using the GAUSSRATE9.1 and polyrate- version 2016 program
کلیدواژه ها:
Kinetics, Potential- Energy Surface, Rate Constant, Tunneling.
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