BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.
Title resolution pending
2 Pith papers cite this work. Polarity classification is still indexing.
2
Pith papers citing it
fields
physics.chem-ph 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
TDDFT with the local density approximation reproduces charge migration from HOMO ionization if involved states are well described, but introduces artificial ultrafast dynamics for ionization of lower orbitals.
citing papers explorer
-
Asymmetric Planar-to-Dewar Isomerisation in BN-Doped Naphthalene: Mechanistic Implications for Molecular Solar Thermal Storage
BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.
-
Real-time simulation of charge migration within the time-dependent Kohn-Sham DFT
TDDFT with the local density approximation reproduces charge migration from HOMO ionization if involved states are well described, but introduces artificial ultrafast dynamics for ionization of lower orbitals.