ArticleScientific reports2016
Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation.
Article in Scientific reports, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed.
- Competing Nonadiabatic Relaxation Pathways for Near-UV ExcitedThe journal of physical chemistry letters · 2024Article
- The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols.Journal of chemical theory and computation · 2024Article
- Ultrafast Spectroscopies of Nitrophenols and Nitrophenolates in Solution: From Electronic Dynamics and Vibrational Structures to Photochemical and Environmental Implications.Molecules (Basel, Switzerland) · 2023Article
- The Interplay between ESIPT and TADF for the 2,2'-Bipyridine-3,3'-diol: A Theoretical Reconsideration.International journal of molecular sciences · 2022Article
- Photorelaxation Pathways of 4-(Molecules (Basel, Switzerland) · 2020Article
- Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale.ChemPhotoChem · 2019Article
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Abstract
The 6SA-CASSCF(10, 10)/6-31G (d, p) quantum chemistry method has been applied to perform on-the-fly trajectory surface hopping simulation with global switching algorithm and to explore excited-state intramolecular proton transfer reactions for the o-nitrophenol molecule within low-lying electronic singlet states (S0 and S1) and triplet states (T1 and T2). The decisive photoisomerization mechanisms of o-nitrophenol upon S1 excitation are found by three intersystem crossings and one conical intersection between two triplet states, in which T1 state plays an essential role. The present simulation shows branch ratios and timescales of three key processes via T1 state, non-hydrogen transfer with ratio 48% and timescale 300 fs, the tunneling hydrogen transfer with ratios 36% and timescale 10 ps, and the direct hydrogen transfer with ratios 13% and timescale 40 fs. The present simulated timescales might be close to low limit of the recent experiment results.
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