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- ISSN: 1570-1786
- E-ISSN: 1875-6255
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The Photoreaction of Pyrylium Cation with Water: A DFT Study
- Source: Letters in Organic Chemistry, Volume 19, Issue 9, Sep 2022, p. 739 - 742
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- 01 Sep 2022
Abstract
The photochemical reaction of pyrylium cation with water to give a cyclopentene derivative has been studied at the DFT/B3LYP/6-31G+(d,p) level of theory. The calculation is in agreement with an electrocyclic disrotatory reaction from the S1 singlet excited state, giving a cyclopentene epoxide cation that can react with very low activation energy (2 kJ mol-1) with water to give the corresponding adduct. CASSCF calculations allowed to identify a conical intersection in the S1 state, giving the cyclopentene epoxide cation.
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