Excited‐state deactivation channels via internal conversions in two position isomers of hydroxy‐methyl‐pyridine: a theoretical study |
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| Authors: | Ivan G. Shterev Vassil B. Delchev |
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| Affiliation: | 1. Department Inorganic and Physical Chemistry, University of Food Technologies, Plovdiv, Bulgaria;2. Department of Physical Chemistry, University of Plovdiv, Plovdiv, Bulgaria |
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| Abstract: | Two position isomers of hydroxy‐methyl‐pyridine (3‐hydroxy‐2‐methyl‐pyridine and 2‐hydroxy‐3‐methyl‐pyridine) were studied theoretically at the BLYP level of theory in order to find mechanisms explaining the excited‐state deactivations of isomers through ring puckering and “ethylene‐like” conical intersections. The study aims also to clarify the mechanisms of the ground‐state proton transfers. Three conical intersections S0/S1 for each isomer were found, which are accessible through the 1ππ* excited states. In both isomers, there is a 1ππ* excited‐state reaction path, which leads, in a completely barrierless manner, to the one of the conical intersections S0/S1. Copyright © 2015 John Wiley & Sons, Ltd. |
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| Keywords: | ab initio calculations conical intersections excited‐state reaction paths hydroxy‐methyl‐pyridine proton transfers |
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