| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5161081 | Journal of Molecular Structure | 2017 | 20 Pages |
Abstract
The mechanism of the COH conformational changes in m-aminophenol as competitive processes to the photo-destruction of the compound was studied in water and acetonitrile solutions. The excited-state reaction paths of the conformational mechanism were studied at the BLYP/aug-cc-pVDZ level of theory applying the linear interpolation in internal coordinates approach. They showed almost barrierless 1ÏÏâ excited-state reaction paths leading to conical intersections S0/S1 that is responsible for the internal conversion to the ground states of the reactant or the photoproduct.
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Authors
Ivan G. Shterev, Vassil B. Delchev,