Photo by vlisidis from unsplash
The photocyclodimerization mechanisms of two oxo tautomers of uracil and 6-azauracil were studied at the CC2 level of theory and cc-pVDZ basis functions. Uracil was explored in three orientations of… Click to show full abstract
The photocyclodimerization mechanisms of two oxo tautomers of uracil and 6-azauracil were studied at the CC2 level of theory and cc-pVDZ basis functions. Uracil was explored in three orientations of the monomers - cis-anti, trans-syn and trans-anti, while 6-azauracil - in all four orientations. Conical intersections S0/S1 were found at the CASSCF(2,2)/6-31G* theoretical level. The study propose a photophysical mechanisms of photoformation and photodestruction of cyclodimers (CDs), which occur through the 1∆∆* electron excited states (spectroscopically bright states). The photophysical relaxations (internal conversions) to the ground states are mediated by conical intersections S0/S1, which we found and discussed in the current paper.
Journal Title: Acta chimica Slovenica
Year Published: 2018
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!