Article ID Journal Published Year Pages File Type
5160131 Journal of Molecular Structure 2017 19 Pages PDF
Abstract
In particular, PT path is followed by relaxed scan technique for computing potential energy surface (PES) to identify the transition state and to obtain barrier heights in S0 and S1 states. The photoresponsive H-transfer tautomerism is discussed in terms of different computational parameters including enthalpies and free energies. Both electronic reactivity as well as the thermodynamic stability plays together to facilitate proton transfer in the excited- and ground states of the tautomeric forms.
Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
Authors
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