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Excited state dynamics of azanaphthalenes reveal opportunities for the rational design of photoactive molecules.
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 PDFMolecular engineering charge transfer and triplet exciton formation in donor-acceptor cocrystals.
J Chem Phys
January 2025
Department of Chemistry and Paula M. Trienens Institute for Sustainability and Energy Northwestern University, Evanston, Illinois 60208-3113, USA.
Organic donor-acceptor (D-A) cocrystals are gaining attention for their potential applications in optoelectronic devices. This study explores the dynamics of charge transfer (CT) and triplet exciton formation in various D-A cocrystals. By examining a series of D-A cocrystals composed of coronene (COR), peri-xanthenoxanthene (PXX), and perylene (PER) donors paired with N,N-bis(3'-pentyl)perylene-3,4:9,10-bis(dicarboximide) (PDI), naphthalene-1,4:5,8-tetracarboxy-dianhydride (NDA), or pyrene-4,5,9,10-tetraone (PTO) acceptors, using transient absorption microscopy and time-resolved electron paramagnetic resonance spectroscopy, we find that the strength of the CT interaction influences the nature and yield of triplet excitons produced by CT state recombination.
View Article and Find Full Text PDFHydrogen Bond "Double-Edged Sword Effect" on Organic Room-Temperature Phosphorescence Properties: A Theoretical Perspective.
J Phys Chem A
January 2025
Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University, Jinan 250014, China.
The strategy of designing efficient room-temperature phosphorescence (RTP) emitters based on hydrogen bond interactions has attracted great attention in recent years. However, the regulation mechanism of the hydrogen bond on the RTP property remains unclear, and corresponding theoretical investigations are highly desired. Herein, the structure-property relationship and the internal mechanism of the hydrogen bond effect in regulating the RTP property are studied through the combination of quantum mechanics and molecular mechanics methods (QM/MM) coupled with the thermal vibration correlation function method.
View Article and Find Full Text PDFTheoretical Investigations on the Molecular Magnetic Behavior of Actinide Molecules [AnPc] (An = U, Cf): Prediction of the High Magnetic Blocking Barrier and Magnetic Blocking Temperature in [CfPc].
J Phys Chem A
January 2025
School of Physical Science and Technology, Southwest University, Chongqing 400715, China.
Searching for single-molecule magnets (SMM) with large effective blocking barriers, long relaxation times, and high magnetic blocking temperatures is vitally important not only for the fundamental research of magnetism at the molecular level but also for the realization of new-generation magnetic memory unit. Actinides (An) atoms possess extremely strong spin-orbit coupling (SOC) due to their 5 orbitals, and their ground multiplets are largely split into several sublevels because of the strong interplay between the SOC of An atoms and the crystal field (CF) formed by ligand atoms. Compared to TM-based SMMs, more dispersed energy level widths of An-based SMMs will give a larger total zero field splitting (ZFS) and thus provide a necessary condition to derive a higher .
View Article and Find Full Text PDFRevisiting the Discrepancy between Experimental and Theoretical Predictions of the Adiabaticity of Ti + CHOH.
J Phys Chem A
January 2025
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States.
We revisit the naked transition metal cation (Ti) and methanol reaction and go beyond the standard Landau-Zener (LZ) picture when modeling the intersystem crossing (ISC) rate between the lowest doublet and quartet states. We use both (i) unconstrained Born-Oppenheimer molecular dynamics (BOMD) calculations with an approximate two-state method to estimate population transfer between spin diabats and (ii) constrained dynamics to explore energetically accessible portions of the - 1 crossing seam, where is the total number of internal degrees of freedom. Whereas previous LZ calculations (that necessarily relied on the Condon approximation to be valid) fell short and predicted much slower crossing probabilities than shown in experiment, we show that ISC can occur rapidly because the spin-orbit coupling (SOC) between the doublet and quartet surfaces can vary by 2 orders of magnitude (depending on where in the seam the crossing occurs during dynamics) and the crossing region is revisited multiple times during a dynamics run of a few hundred femtoseconds.
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