Precise measurements of K-shell internal conversion coefficients (ICCs) are being used to determine the best method for calculating these coefficients. A recent result for the M4 transition from 193Irm has been refined, demonstrating conclusively that the atomic vacancy created by the ejected electron must be properly accounted for in the calculation of ICCs. Measurements of additional cases are discussed.
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http://dx.doi.org/10.1016/j.apradiso.2006.02.093 | DOI Listing |
Commun Chem
January 2025
Institute of Chemical Sciences, Heriot-Watt University, Edinburgh, UK.
Various photoactive molecules contain motifs built on aza-aromatic heterocycles, although a detailed understanding of the excited state photophysics and photochemistry in such systems is not fully developed. To help address this issue, the non-adiabatic dynamics operating in azanaphthalenes under hexane solvation was studied following 267 nm excitation using ultrafast transient absorption spectroscopy. Specifically, the species quinoline, isoquinoline, quinazoline, quinoxaline, 1,6-naphthyridine, and 1,8-naphthyridine were investigated, providing a systematic variation in the relative positioning of nitrogen heteroatom centres within a bicyclic aromatic structure.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
December 2024
School of Chemistry and Environmental Engineering, Changchun University of Science and Technology, Jilin Provincial Science and Technology Innovation Center of Optical Materials and Chemistry, Jilin Provincial International Joint Research Center of Photo-functional Materials and Chemistry, Changchun 130022, China; State Key Laboratory of Supramolecular Structure and Materials, Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130021, China. Electronic address:
Neutral radicals have the potential to construct pure organic light-emitting diodes (OLEDs) with internal quantum efficiencies reaching 100%. However, neutral radical luminescent materials with emission wavelengths in the second near-infrared (NIR-II) window are rare. Herein, a serial of neutral donor-bridge-acceptor (D-π-A) type radical derivatives are investigated.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Aix Marseille University, CNRS, ICR, Marseille, France.
Diketopyrrolopyrroles (DPPs) have attracted attention for their potential applications in organic photovoltaics due to their tunable optical properties and charge-carrier mobilities. In this study, we investigate the excited-state dynamics of a DPP dimer using time-dependent density functional theory (TDDFT) and nonadiabatic molecular dynamics simulations. Our results reveal a near-barrierless hydrogen migration state intersection that facilitates ultrafast internal conversion with a lifetime of about 400 fs, leading to fluorescence quenching.
View Article and Find Full Text PDFJ Phys Chem Lett
October 2024
Department of Chemistry, Faculty of Science, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.
Chemphyschem
September 2024
College of Science, China University of Petroleum (East China), Qingdao, 266580, Shandong, China.
The design and application of molecular photoswitches have attracted much attention. Herein, we performed a detailed computational study on the photoswitch benzylidene-oxazolone system based on static electronic structure calculations and on-the-fly excited-state dynamic simulations. For the Z and E isomer, we located six and four minimum energy conical intersections (MECIs) between the first excited state (S) and the ground state (S), respectively.
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