Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene.

ABSTRACT: Nitronaphthalene derivatives efficiently populate their electronically excited triplet states upon photoexcitation through ultrafast intersystem crossing (ISC). Despite having been studied extensively by time-resolved spectroscopy, the reasons behind their ultrafast ISC remain unknown. Herein, we present the first ab initio nonadiabatic molecular dynamics study of a nitronaphthalene derivative, 2-nitronaphthalene, including singlet and triplet states. We find that there are two distinct ISC reaction pathways involving different electronic states at distinct nuclear configurations. The high ISC efficiency is explained by the very small electronic and nuclear alterations that the chromophore needs to undergo during the singlet-triplet transition in the dominating ISC pathway after initial dy

SUBMITTER: Zobel JP 

PROVIDER: S-EPMC5947663 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature