Photorelaxation Pathways of 4-(N,N-Dimethylamino)-4'-nitrostilbene Upon S₁ Excitation Revealed by Conical Intersection and Intersystem Crossing Networks.

ABSTRACT: Multi-state n-electron valence state second order perturbation theory (MS-NEVPT2) was utilized to reveal the photorelaxation pathways of 4-(N,N-dimethylamino)-4'-nitrostilbene (DANS) upon S₁ excitation. Within the interwoven networks of five S₁/S₀ and three T₂/T₁ conical intersections (CIs), and three S₁/T₂, one S₁/T₁ and one S₀/T₁ intersystem crossings (ISCs), those competing nonadiabatic decay pathways play different roles in trans-to-cis and cis-to-trans processes, respectively. After being excited to the Franck-Condon (FC) region of the S₁ state, trans-S₁-FC firstly encounters an ultrafast convers

SUBMITTER: He Z 

PROVIDER: S-EPMC7248955 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature