Mechanisms of singlet and triplet state riboflavin quenching by 3-hydroxypyridine and 4-HYDROXYPYRIDINE (cas 108-96-3). A quantum chemical study

Add time:08/21/2019    Source:sciencedirect.com

In this work, mechanisms of both the singlet and triplet state riboflavin (RF) quenching by 3-hydroxypyridine (3-HP) and 4-hydroxypyridine (4-HP) have been investigated by employing quantum chemical calculations. It was revealed that both the direct electron transfer and H-atom transfer pathways, i.e., (i) direct electron transfer from zwitterionic forms of 3-HP and 4-HP to excited state RF; (ii) H-atom transfer from enol forms of 3-HP and 4-HP to excited state RF, are thermodynamically favorable to be involved in the excited state RF quenching by 3-HP and 4-HP. The present results provide some deeper insights into the photooxidation of hydroxypyridine-based pesticides in the presence of natural photosensitizers.

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