Revisiting fulgide photochromism: Mechanistic decoding and electron transport from computational exploration DOI Creative Commons
Biman Medhi, Upasana Nath, Manabendra Sarma

et al.

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 160(15)

Published: April 18, 2024

The photochromic behavior of the fulgide molecule relies on ring-closure and ring-opening processes involving conical intersections during excited state transformation between isomers. precise location topography these significantly shape decay process fluorescence phenomena inherent to molecule. This work combines electronic structure theory calculations using density functional wavefunction methods, as well surface hopping simulation analyze photochemical an experimentally synthesized molecule, (E)-p-methylacetophenylisopropylidenesuccinic anhydride (1E). Our study reveals intersection first (S1) ground (S0), which emerges beyond S1 minimum 1E ring-closing side. distinctive this appears be sloped. These findings suggest a reduced quantum yield for formation closed isomer, indicating higher likelihood reformation open isomer(s). further supports observation, revealing mere ∼8% isomer. In addition, photoisomerization initiates cascade conduction switching holds great potential applications in molecular electronics. Delving into realm electronics, we have examined electron transport properties, disclosing conductivity

Language: Английский

Revisiting fulgide photochromism: Mechanistic decoding and electron transport from computational exploration DOI Creative Commons
Biman Medhi, Upasana Nath, Manabendra Sarma

et al.

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 160(15)

Published: April 18, 2024

The photochromic behavior of the fulgide molecule relies on ring-closure and ring-opening processes involving conical intersections during excited state transformation between isomers. precise location topography these significantly shape decay process fluorescence phenomena inherent to molecule. This work combines electronic structure theory calculations using density functional wavefunction methods, as well surface hopping simulation analyze photochemical an experimentally synthesized molecule, (E)-p-methylacetophenylisopropylidenesuccinic anhydride (1E). Our study reveals intersection first (S1) ground (S0), which emerges beyond S1 minimum 1E ring-closing side. distinctive this appears be sloped. These findings suggest a reduced quantum yield for formation closed isomer, indicating higher likelihood reformation open isomer(s). further supports observation, revealing mere ∼8% isomer. In addition, photoisomerization initiates cascade conduction switching holds great potential applications in molecular electronics. Delving into realm electronics, we have examined electron transport properties, disclosing conductivity

Language: Английский

Citations

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