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

Anshuman Bera,

Lekshmi R. Nair,

Amjatha Siraj

et al.

International Journal of Quantum Chemistry, Journal Year: 2024, Volume and Issue: 125(1)

Published: Dec. 27, 2024

ABSTRACT 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 S 1 as donor singlet and upper excited states receiver states. The near‐degeneracy 2 promotes nonadiabatic population transfer from to bromine substitution at 5th position parent molecule. This unfurls an additional intersystem crossing pathway involving T 4 , enabling this isomer a higher efficiency. excited‐state intramolecular proton process, promoted by low barrier energy, is operative can affect isomers' Moreover, timescales overlap, necessitating thorough experimental investigations uncover competitiveness these simultaneous events.

Language: Английский

Excited state dynamics of azulene and its derivatives: The impact of energy gap and vibronic coupling on anti-Kasha emission in solution DOI
Nikita A. Shekhovtsov, Mark B. Bushuev

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 127260 - 127260

Published: March 1, 2025

Language: Английский

Citations

0
Intricate Spin‐Vibronic Dynamics and Excited‐State Intramolecular Thiol Proton Transfer in Dithiotropolone DOI Open Access

Anshuman Bera,

Sivaranjana Reddy Vennapusa

Journal of Computational Chemistry, Journal Year: 2025, Volume and Issue: 46(8)

Published: March 30, 2025

ABSTRACT We perform a computational investigation to unravel the mechanisms of intramolecular thiol proton transfer and triplet formation in dithiotropolone. The S 1 2 states are dipole‐forbidden, whereas 3 4 dipole‐allowed this molecule. Upon initiating nuclear wavepacket on , molecule exhibits simultaneous /S internal conversion ‐T intersystem crossing. Further simulations reveal that shows ultrafast manifold, similar its singlet dynamics. Apart from these decay processes Franck‐Condon region, can display via multiple due low barrier energies along reaction coordinate. 5 /T 6 crossings upon S‐H coordinate's elongation illustrate also show outside region.

Language: Английский

Citations

0
Tuning the Triplet Formation Efficiency by Heavy‐Atom Substitution in 3‐Hydroxythiochromone DOI Open Access

Anshuman Bera,

Lekshmi R. Nair,

Amjatha Siraj

et al.

International Journal of Quantum Chemistry, Journal Year: 2024, Volume and Issue: 125(1)

Published: Dec. 27, 2024

ABSTRACT 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 S 1 as donor singlet and upper excited states receiver states. The near‐degeneracy 2 promotes nonadiabatic population transfer from to bromine substitution at 5th position parent molecule. This unfurls an additional intersystem crossing pathway involving T 4 , enabling this isomer a higher efficiency. excited‐state intramolecular proton process, promoted by low barrier energy, is operative can affect isomers' Moreover, timescales overlap, necessitating thorough experimental investigations uncover competitiveness these simultaneous events.

Language: Английский

Citations

0