biostudies-literatureHe ZMinistry of Science and Technology, Taiwanthe Ministry of Education, TaiwanNational Key R&D Program of ChinaNational Key R&D Program of ChinaNational Natural Science Foundation of ChinaE2230https://www.ebi.ac.uk/biostudies/studies/S-EPMC7248955biostudies-literatureUnknown25(9)Multi-state <i>n</i>-electron valence state second order perturbation theory (MS-NEVPT2) was utilized to reveal the photorelaxation pathways of 4-(<i>N,N</i>-dimethylamino)-4'-nitrostilbene (DANS) upon S<sub>1</sub> excitation. Within the interwoven networks of five S<sub>1</sub>/S<sub>0</sub> and three T<sub>2</sub>/T<sub>1</sub> conical intersections (CIs), and three S<sub>1</sub>/T<sub>2</sub>, one S<sub>1</sub>/T<sub>1</sub> and one S<sub>0</sub>/T<sub>1</sub> intersystem crossings (ISCs), those competing nonadiabatic decay pathways play different roles in <i>trans</i>-to-<i>cis</i> and <i>cis</i>-to-<i>trans</i> processes, respectively. After being excited to the Franck-Condon (FC) region of the S<sub>1</sub> state, <i>trans</i>-S<sub>1</sub>-FC firstly encounters an ultrafast conversMolecules (Basel, Switzerland)Photorelaxation Pathways of 4-(<i>N</i>,<i>N</i>-Dimethylamino)-4'-nitrostilbene Upon S<sub>1</sub> Excitation Revealed by Conical Intersection and Intersystem Crossing Networks.PMC7248955.21603174, 21473134 and 218330012017YFB0203404106-2113-M-009-016-MY3SPROUT Project-CentreYu LXue RHe ZLei YZhu CfalsePhotorelaxation Pathways of 4-(<i>N</i>,<i>N</i>-Dimethylamino)-4'-nitrostilbene Upon S<sub>1</sub> Excitation Revealed by Conical Intersection and Intersystem Crossing Networks.Multi-state <i>n</i>-electron valence state second order perturbation theory (MS-NEVPT2) was utilized to reveal the photorelaxation pathways of 4-(<i>N,N</i>-dimethylamino)-4'-nitrostilbene (DANS) upon S<sub>1</sub> excitation. Within the interwoven networks of five S<sub>1</sub>/S<sub>0</sub> and three T<sub>2</sub>/T<sub>1</sub> conical intersections (CIs), and three S<sub>1</sub>/T<sub>2</sub>, one S<sub>1</sub>/T<sub>1</sub> and one S<sub>0</sub>/T<sub>1</sub> intersystem crossings (ISCs), those competing nonadiabatic decay pathways play different roles in <i>trans</i>-to-<i>cis</i> and <i>cis</i>-to-<i>trans</i> processes, respectively. After being excited to the Franck-Condon (FC) region of the S<sub>1</sub> state, <i>trans</i>-S<sub>1</sub>-FC firstly encounters an ultrafast convers2020-01-01T00:00:00Z2020 May2026-05-06T22:29:18.077Z2020-06-14T07:06:10ZS-EPMC72489553239739310.3390/molecules25092230