Affiliation:
1. Dipartimento di Scienze, Università della Basilicata, V.le dell’Ateneo Lucano 10, Potenza 85100, Italy
Abstract
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.
Publisher
Bentham Science Publishers Ltd.
Subject
Organic Chemistry,Biochemistry