ArticleNature communications2017
Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption.
Article in Nature communications, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 45 papers.
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Who cites it
45 citing papers in PubMed, 186 citations in OpenAlex.
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- Electronic and Inertial Effects of Methylation on Excited-State Hydrogen Transfer.The journal of physical chemistry. A · 2026Article
- Simulation of time-resolved site-selective X-ray spectroscopy tracing nonadiabatic dynamics inPhysical chemistry chemical physics : PCCP · 2025Article
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- Unraveling the Relaxation Dynamics of Uracil: Insights from Time-Resolved X-ray Photoelectron Spectroscopy.Journal of the American Chemical Society · 2025Article
- Toward a Systematics for the Lowest Excited States of Heteroaromatics Enabled via Cyclic π-Conjugated Carbenes and Heteroelement Analogues.The Journal of organic chemistry · 2025Article
- Direct Observation of theThe journal of physical chemistry letters · 2025Article
- Red-shifted optical absorption induced by donor-acceptor-donor π-extended dibenzalacetone derivatives.RSC advances · 2025Article
- Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra.The journal of physical chemistry. A · 2024Article
- Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory.Nature communications · 2024Article
- Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory.Journal of chemical theory and computation · 2024Article
- The Role of Momentum Partitioning in Covariance Ion Imaging Analysis.The journal of physical chemistry. A · 2024Article
- A variational reformulation of molecular properties in electronic-structure theory.Science advances · 2024Article
- Raman Spectroscopy of Conical Intersections Using Entangled Photons.The journal of physical chemistry letters · 2024Article
- Toward ultrafast soft x-ray spectroscopy of organic photovoltaic devices.Structural dynamics (Melville, N.Y.) · 2024Article
- Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size.Journal of chemical theory and computation · 2023Article
- Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory.The journal of physical chemistry letters · 2023Review
- A theoretical study of the time-resolved x-ray absorption spectrum of the photoionized BT-1T cation.Structural dynamics (Melville, N.Y.) · 2023Article
- The time-resolved atomic, molecular and optical science instrument at the Linac Coherent Light Source.Journal of synchrotron radiation · 2022Article
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Authors and funding
24 authors at 10 institutions in 8 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Many photoinduced processes including photosynthesis and human vision happen in organic molecules and involve coupled femtosecond dynamics of nuclei and electrons. Organic molecules with heteroatoms often possess an important excited-state relaxation channel from an optically allowed ππ* to a dark nπ* state. The ππ*/nπ* internal conversion is difficult to investigate, as most spectroscopic methods are not exclusively sensitive to changes in the excited-state electronic structure. Here, we report achieving the required sensitivity by exploiting the element and site specificity of near-edge soft X-ray absorption spectroscopy. As a hole forms in the n orbital during ππ*/nπ* internal conversion, the absorption spectrum at the heteroatom K-edge exhibits an additional resonance. We demonstrate the concept using the nucleobase thymine at the oxygen K-edge, and unambiguously show that ππ*/nπ* internal conversion takes place within (60 ± 30) fs. High-level-coupled cluster calculations confirm the method's impressive electronic structure sensitivity for excited-state investigations.Many photo-induced processes such as photosynthesis occur in organic molecules, but their femtosecond excited-state dynamics are difficult to track. Here, the authors exploit the element and site selectivity of soft X-ray absorption to sensitively follow the ultrafast ππ*/nπ* electronic relaxation of hetero-organic molecules.
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