Heteroleptic Pt complexes comprising π-extended dipyrrins and 2-phenylquinoline were prepared. Single-crystal X-ray analysis disclosed the stepped conformations of two ligand moieties in these Pt complexes. The enantiomers could be separated by HPLC and their configurations were determined from CD spectroscopy results and TD-DFT calculations. Transient absorption measurements revealed excited-state dynamics characterized by fast intersystem crossing and microsecond-order triplet-state lifetimes.
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http://dx.doi.org/10.1002/chem.201900848 | DOI Listing |
J Hazard Mater
January 2025
Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China.
Sunlight irradiation of dissolved organic matter (DOM) in surface water results in the production of photochemically produced reactive intermediates (PPRIs). This process is inevitably influenced by co-existing metal ions in aquatic environments; However, the underlying mechanism remains unclear. In this study, the effect of co-existing copper ion (Cu) on PPRIs produced by irradiation of DOM was systematically investigated, because Cu is a typical redox transient cation and has strong affinity to DOM.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Advanced Membranes and Porous Materials Center, Division of Physical Science and Engineering, King Abdullah University of Science and Technology, Thuwal 23955-6900, Kingdom of Saudi Arabia.
Understanding how structural modifications affect the photophysics of organic linkers is crucial for their integration into metal-organic frameworks (MOFs) for light-driven applications. This study explores the impact of varying the amine functional group position on two terephthalic acid derivatives─linker and linker ─by investigating their photophysics through a combination of steady-state and ultrafast laser spectroscopy and time-dependent density functional theory (TD-DFT) calculations. With tetrahydrofuran as the solvent, time-correlated single-photon counting revealed a 2-fold increase in the S excited-state lifetime of the molecule with the amine group at the meta position compared with that of the molecule with the amine group at the ortho position.
View Article and Find Full Text PDFInorg Chem
January 2025
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China.
Atomically precise nanoclusters, distinguished by their unique nuclearity- and structure-dependent properties, hold great promise for applications of energy conversion and electronic transport. However, the relationship between ligands and their properties remains a mystery yet to be unrevealed. Here, the influence of ligands on the electronic structures, optical properties, excited-state dynamics, and transport behavior of ReS dimer clusters with different ligands is explored using density functional theory combined with time-domain nonadiabatic molecular dynamic simulations.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Materials Chemistry Department, CSIR-Institute of Minerals and Materials Technology, Bhubaneswar 751013, India.
Nonplanar (butterfly-shaped) phenothiazine () and its derivative's () photophysical and spectral properties have been tuned by varying the solvents and their polarity and investigated employing spectroscopic techniques such as UV-Vis, steady-state and time-resolved fluorescence, and TDDFT calculations. The UV-Vis absorption studies and TDDFT calculations reveal two distinct bands for both compounds: a strong π-π* transition at shorter wavelengths and a weaker -π* transition, which displays a little bathochromic shift in polar solvents. The detailed emission studies reveal that such dual emission is a result of the photoinduced excited-state conjugation enhancement (ESCE) process.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
Departament de Farmàcia i Tecnologia Farmacèutica, i Fisicoquímica, Facultat de Farmàcia i Ciències de l'Alimentació, Universitat de Barcelona (UB), 08028 Barcelona, Spain.
Incorporation of environment and vibronic effects in simulations of optical spectra and excited state dynamics is commonly done by combining molecular dynamics with excited state calculations, which allows to estimate the spectral density describing the frequency-dependent system-bath coupling strength. The need for efficient sampling, however, usually leads to the adoption of classical force fields despite well-known inaccuracies due to the mismatch with the excited state method. Here, we present a multiscale strategy that overcomes this limitation by combining EMLE simulations based on electrostatically embedded ML potentials with the QM/MMPol polarizable embedding model to compute the excited states and spectral density of 3-methyl-indole, the chromophoric moiety of tryptophan that mediates a variety of important biological functions, in the gas phase, in water solution, and in the human serum albumin protein.
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