ArticleThe journal of physical chemistry. A2013
Nonadiabatic photodynamics of a retinal model in polar and nonpolar environment.
Article in The journal of physical chemistry. A, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Ultrafast excited-state proton transfer dynamics using linearized pair-density functional theory.Chemical science · 2026Article
- Understanding the photochemistry of a crystalline push-pull norbornadiene photoswitch.Chemical science · 2026Article
- A dual experimental-theoretical perspective on ESPT photoacids and their challenges ahead.Chemical science · 2025Review
- Nonadiabatic Molecular Dynamics Simulations Provide Evidence for Coexistence of Planar and Nonplanar Intramolecular Charge Transfer Structures in Fluorazene.The journal of physical chemistry. A · 2024Article
- Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air-Water Interface.Journal of chemical theory and computation · 2021Article
- Tuning the photoreactivity of Z-hexatriene photoswitches by substituents - a non-adiabatic molecular dynamics study.Physical chemistry chemical physics : PCCP · 2018Article
- COBRAMM 2.0 - A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations.Journal of molecular modeling · 2018Article
- First-Principles Prediction of Wavelength-Dependent Product Quantum Yields.The journal of physical chemistry letters · 2018Article
- Relationship between Excited State Lifetime and Isomerization Quantum Yield in Animal Rhodopsins: Beyond the One-Dimensional Landau-Zener Model.The journal of physical chemistry letters · 2018Article
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Authors and funding
4 authors.
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Abstract
The nonadiabatic photodynamics of the all-trans-2,4-pentadiene-iminium cation (protonated Schiff base 3, PSB3) and the all-trans-3-methyl-2,4-pentadiene-iminium cation (MePSB3) were investigated in the gas phase and in polar (aqueous) and nonpolar (n-hexane) solutions by means of surface hopping using a multireference configuration-interaction (MRCI) quantum mechanical/molecular mechanics (QM/MM) level. Spectra, lifetimes for radiationless deactivation to the ground state, and structural and electronic parameters are compared. A strong influence of the polar solvent on the location of the crossing seam, in particular in the bond length alternation (BLA) coordinate, is found. Additionally, inclusion of the polar solvent changes the orientation of the intersection cone from sloped in the gas phase to peaked, thus enhancing considerably its efficiency for deactivation of the molecular system to the ground state. These factors cause, especially for MePSB3, a substantial decrease in the lifetime of the excited state despite the steric inhibition by the solvent.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.