Multiple ESIPT and triplet formation pathways in photoexcited 2-mercapto-5-methyl-1,3-benzenedicarboxaldehyde

Bera, Anshuman; Vennapusa, Sivaranjana Reddy

doi:10.1016/j.comptc.2024.114564

Computational and Theoretical Chemistry

2024

DOI: 10.1016/j.comptc.2024.114564

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Multiple ESIPT and triplet formation pathways in photoexcited 2-mercapto-5-methyl-1,3-benzenedicarboxaldehyde

Anshuman Bera,

Sivaranjana Reddy Vennapusa

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Tuning the Triplet Formation Efficiency by Heavy‐Atom Substitution in 3‐Hydroxythiochromone

Bera,

Nair,

Siraj

et al. 2024

Int J of Quantum Chemistry

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We theoretically studied the triplet formation efficiency in positional isomers of bromine‐substituted 3‐Hydroxythiochromones. Dynamics simulations with relevant spin‐orbit coupling parameters show ultrafast triplet formation with S1 as the donor singlet and upper triplet excited states as receiver states. The near‐degeneracy of S2 with S1 promotes nonadiabatic population transfer from S1 to S2 in isomers with bromine substitution at the 5th position of the parent molecule. This population transfer unfurls an additional intersystem crossing pathway involving S2 and T4, enabling this isomer to show a higher triplet efficiency. The excited‐state intramolecular proton transfer process, promoted by low barrier energy, is operative and can affect the isomers' triplet formation efficiency. Moreover, the timescales of proton transfer and triplet formation can overlap, necessitating thorough experimental investigations to uncover the competitiveness of these simultaneous events.

show abstract

Tuning the Triplet Formation Efficiency by Heavy‐Atom Substitution in 3‐Hydroxythiochromone

Bera,

Nair,

Siraj

et al. 2024

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

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Multiple ESIPT and triplet formation pathways in photoexcited 2-mercapto-5-methyl-1,3-benzenedicarboxaldehyde

Cited by 1 publication

References 31 publications

Tuning the Triplet Formation Efficiency by Heavy‐Atom Substitution in 3‐Hydroxythiochromone

Tuning the Triplet Formation Efficiency by Heavy‐Atom Substitution in 3‐Hydroxythiochromone

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