Energy Difference Research Articles

Free Energy Differences in Nonequilibrium Thermodynamic Processes.

Systems which may be allowed to go out of equilibrium have been of interest recently. A quantity is formulated whose average over an ensemble of microscopic realizations of the process depends only on the initial and final states. This is so even though the system may not be in equilibrium during the process. A generalization to the case where the initial and final states are not equilibrium states is developed here. Quantum analogues of these relations are derived, and an indication of how this might be applied to study entropy increase in thermodynamics is presented.

High Ambipolar Mobility and Long-Range Carrier Transport in Violet Phosphorus Nanosheet.

Carrier transport capacity with high mobility and long-range diffusion length holds particular significance for the advancement of modern optoelectronic devices. Herein, we have unveiled the carrier dynamics and transport properties of a pristine violet phosphorus (VP) nanosheet by a transient absorption microscopy. Under the excitation (2.41 eV) above the exciton band, two photoinduced absorption peaks with the energy difference of approximately 520 meV emerge within a broadband transient absorption background which originates from the prompt generation of free carriers and the concomitant formation of excitons (lifetime of 467.21 ps). This observation is consistent with the established band-edge model of VP. Intriguingly, we have determined the ambipolar diffusion coefficient and mobility of VP to be approximately 47.32 cm2·s-1 and 1798 cm2·V-1·s-1, respectively, which further indicate a long-range carrier transport of approximately 2.10 μm. This work unveils the significant carrier transport capacity of VP, highlighting its potential for future optoelectronic and excitonic applications.

Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles.

Ab initio atomistic thermodynamics (AIAT) has become an indispensable tool to estimate Gibbs free energy changes for solid surfaces interacting with gaseous species relative to pressure (p) and temperature (T). For such systems, AIAT assumes that solid vibrational contributions to Gibbs free energy differences cancel out. However, the validity of this assumption is unclear for nanoscale systems. Using hydrated titania nanoparticles (NPs) as an example, we estimate the vibrational contributions to the Gibbs free energy of hydration (ΔGhyd(T,p)) for arbitrary NP size and degree of hydration. Comparing ΔGhyd(T,p) phase diagrams for NPs when considering these contributions (AIATnano) relative to a standard AIAT approach reveals significant qualitative and quantitative differences, which only become negligible for large systems. By constructing a size-dependent ΔGhyd(T,p) phase diagram, we illustrate how our approach can provide deeper insights into how nanosytems interact with their environments, with many potential applications (e.g., catalytic nanoparticles, biological colloids, nanoparticulate pollutants).

Multilevel dynamics of matter waves scattering in finite potential wells

We explore the dynamics of matter wave scattering in finite potential wells using analytical solutions of the Schrödinger equation within the framework of a quantum shutter model. We find that the incident wave interferes with the bound states of the quantum well, resulting in time-domain oscillations. These oscillations exhibit Rabi-type frequencies, characterised by the energy differences between the incident wave and the bound states of the quantum well. We show that in systems with double-bound states, the interference pattern is characterised by quantum beats in the time-dependent probability density. The period of these beatings depends on the energy difference between the bound states, which can be tuned by controlling the potential parameters. In the general case where bound, anti-bound, and resonant states coexist in the system spectrum, complex oscillations in the probability density arise from the interactions of the incident wave with different quantum states. We demonstrate that the bound states sector can effectively describe this complex behaviour, providing a simple and reliable analytical expression for the probability density in multilevel systems. This formula highlights the significant role of bound states, whose interaction with the incident wave dominates the transient probability density. This contrasts with conventional systems with potential barriers and wells, where resonances govern the wave dynamics.

4+2]‐Cycloaddition Reactions to Corannulene Accelerated by η6‐Coordination of Ruthenium Complexes

The influence of different (LRu)nII (L = Cp– (n = 1, 2); C6H6) moieties η6‐coordinated to corannulene (CpRu+, (Benzene)Ru2+, and (CpRu)22+ has been explored by using the Activation Strain Model (ASM) of reactivity together with the Energy Decomposition Analysis (EDA) scheme. The results obtained have been compared with those obtained for the non‐coordinated corannulene counterpart. It has been observed that the presence of the ruthenium moiety favors, both kinetically and thermodynamically, the [4+2]‐cycloaddition reaction with cyclopentadiene. The factors governing these differences depend on the nature of the [Ru] complex. Whereas the interaction energy is solely responsible for the lower activation energy for the monocationic system (CpRu+), not only the higher interaction but also the lower strain energy explain the much higher reactivity observed for the dicationic systems ((C6H6)Ru2+ and (CpRu)22+). In this latter case, the Pauli repulsion energy term is the factor controlling the differences in the interaction energies, following the so‐called Pauli repulsion‐lowering concept. Finally, when η6‐coordinating mono‐ or dicationic ruthenium complexes, although although the [4+2]‐cycloaddition reaction in the external rim bonds remains thermodynamically and kinetically more favourable, the cycloaddition becomes also thermodynamically feasible in some internal bonds.

6-(6-Methyl-1,2,4,5-Tetrazine-3-yl)-2,2'-Bipyridine: A N-Donor Ligand for the Separation of Lanthanides(III) and Actinides(III).

Here, we report the synthesis of the 6-(6-methyl-1,2,4,5-tetrazine-3-yl)-2,2'-bipyridine (MTB) ligand that has been developed for lanthanide/actinide separation. A multimethod study of the complexation of MTB with trivalent actinide and lanthanide ions is presented. Single-crystal X-ray diffraction measurements reveal the formation of [Ce(MTB)2(NO3)3], [Pr(MTB)(NO3)3H2O], and [Ln(MTB)(NO3)3MeCN] (Ln = Nd, Sm, Eu, Gd). In addition, the complexation of Cm(III) with MTB in solution was studied by time-resolved laser fluorescence spectroscopy. The results show the formation of [Cm(MTB)1-3]3+ complexes, which occur in two different isomers. Quantum chemical calculations reveal an energy difference between these isomers of 12 kJ mol-1, clarifying the initial observations made by time-resolved laser fluorescence spectroscopy (TRLFS). Furthermore, quantum theory of atoms in molecules (QTAIM) analysis of the Cm(III) and Ln(III) complexes was performed, indicating a stronger covalent contribution in the Cm-N interaction compared to the respective Ln-N interaction. These findings align well with extraction data showing a preferred extraction of Am and Cm over lanthanides (e.g., max. SFAm/Eu = 8.3) at nitric acid concentrations <0.1 mol L-1 HNO3.

Tuning electron configuration of metal sites for the diesel adsorptive desulfurization over ion-exchanged zeolite Y

In diesel adsorption desulfurization, the coordination bonding between the adsorbent and sulfur compounds is interfered by aromatic compounds in diesel. Transition metal cation exchanged zeolites Y has exhibits exceptional anti-interference performance. In this work, the influence of electron configuration on coordination bonding is explored, specifically between the adsorbent and substrate, using both experimental and DFT theoretical methods. Initially, NiY, CuY and ZnY were synthesized and evaluated for their desulfurization performance in model solution (sulfur content: 25 ppmw dibenzothiophene [DBT]) with two toluene concentrations (1 w% and 3 w%). It is found that CuY showed the highest performance with retention rate at 70.2 %. Subsequently, DFT calculations revealed the binding energy between Cu(II) and DBT was −2.71 eV, higher than Ni(II) and Zn(II), and that between Cu(II) and toluene was −1.75 eV, lower than Ni(II) and Zn(II), indicating that the highest binding energy difference was responsible for the best adsorption capability. Apart from these, wave function analysis show the electron configuration between Cu(II) and DBT had the highest binding energy difference. Finally, the impact of electron configuration on adsorption performance is further investigated by modulating the electron configuration of Ni(II) to enhance/suppress its adsorption capability. According to the findings of this study, tuning the electron configuration is an effective strategy to develop materials in adsorptive desulfurization particularly for extra low sulfur content.

Fault Diagnosis of Rolling Bearings in Agricultural Machines Using SVD-EDS-GST and ResViT

In the complex and harsh environment of agriculture, rolling bearings, as the key transmission components in agricultural machinery, are very prone to failure, so research on the intelligent fault diagnosis of agricultural machinery components is critical. Therefore, this paper proposes a new method based on SVD-EDS-GST and ResNet-Vision Transformer (ResViT) for the fault diagnosis of rolling bearings in agricultural machines. Firstly, an experimental platform for rolling bearing failure in agricultural machinery is built, and one-dimensional vibration signals are obtained using acceleration sensors. Next, the signal is preprocessed for noise reduction using singular value decomposition (SVD) combined with the energy difference spectrum (EDS) to solve for the interference of complex noise and redundant components in the vibration signal. Secondly, generalized S-transform (GST) is used to process vibration signals into images. Then, the ResViT model is proposed, where the ResNet34 network is used to replace the image chunking mechanism in the original Vision Transformer model for feature extraction. Finally, an improved Vision Transformer (ViT) is utilized to synthesize global and local information for fault classification. The experimental results show that the proposed method’s average accuracy in rolling bearing fault classification for agricultural machinery reaches 99.08%. In addition, compared with SVD-EDS-GST-CNN, SVD-EDS-GST-LSTM, STFT-ViT, GST-ViT, and SVD-EDS-GST-ViT, the accuracy rate was improved by 3.5%, 3.84%, 4.8%, 8.02%, and 0.56%, and the standard deviation was also minimized.

Luminescence modulated by molecular conformation in stimuli-responsive polymorphs of dibenzothiaborinine dioxide-pyridylphenolate complex

Novel spirane organoboron complex, SO2-pp, composed of highly electron-accepting dibenzo[b,e][1,4]thiaborinine 5,5-dioxide scaffold and 2-(2-pyridyl)phenolate ligand exhibits moderate-to-strong fluorescence in solution and solid state. Photophysical properties of this system strongly depend on the conformation of the molecule. Specifically, due to the semi-labile nature of organoboron moiety as well as the asymmetric character of the ligand, two distinctive conformations can be distinguished. Their occurrence in the solid state is regulated by the crystallization conditions leading to the formation of two polymorphic phases exhibiting sky blue (SO2-pp-α, λ = 446 nm, ΦF = 70 %) and green (SO2-pp-β, λ = 489 nm, ΦF = 36 %) emission, respectively. Their crystal structures, stability and photophysical properties were comprehensively studied by DSC, single-crystal XRD and variable-temperature PXRD. Periodic DFT calculations showed that the lattice energy of SO2-pp-β polymorph is by 28 kJ‧mol−1 more favoured (7 kJ‧mol−1 per molecule, optimization in periodic boundary conditions) owing to more efficient intermolecular interactions in the crystal structure. In contrast, the molecule of the kinetic SO2-pp-α phase adopts more stable conformation (energy difference of 4.7 kJ‧mol−1, single-molecule DFT optimization) which can be ascribed to the formation of intramolecular C–H⋯O hydrogen bond interaction. Both forms show sensitive tricolor reversible response under mechanical and temperature stimuli. Under grinding, they gradually turn into cyan (λ = 479 nm) amorphous phase (SO2-pp-A). This process can be reversed by heating or exposure to CHCl3 vapours.

Direct Estimation of Aromatization Energy from 1H NMR and UV-Vis Absorption Data of Homodesmotic Molecules.

This study delves into the ring-opening reaction of two distinct diaryl-ring-pyran systems, referred to as drnp1 and drnp2, where the term 'ring' encompasses aromatic, nonaromatic, or antiaromatic motifs. These systems transform into the corresponding cis-ortho quinonoid systems, denoted as c-drnq1 and c-drnq2. Homodesmotic pairs (drnp1, drnp2) and (c-drnq1, c-drnq2) are categorized as (aromatic, nonaromatic), (aromatic, partially aromatic), (antiaromatic, nonaromatic), and (nonaromatic, nonaromatic), with their energy difference representing aromatization energy (Earoma). Using reliable density functional theory, Earoma is assessed for various aromatic and antiaromatic ring motifs, including borderline cases and nonaromatic structures. For example, benzene exhibits an Earoma of 23.4 kcal/mol, indicating 3.9 kcal/mol aromatic stabilization per CC bond, while cyclobutadiene shows -29.9 kcal/mol, indicating a 7.5 kcal/mol destabilization of the CC bond. This approach extends to evaluating global and local aromatic stabilization effects in polycyclic hydrocarbons, nonbenzenoid systems, and heterocyclic compounds. Additionally, variation in 1H NMR chemical shift (δavg) correlates with Earoma, suggesting that a -1.0 ppm shift corresponds to 24.2 kcal/mol aromatization energy. UV-vis absorption maxima difference (Δλavg) correlates linearly with Earoma, enabling direct assessment of aromatization energy from UV-vis spectra using suitable homodesmotic pairs. This comprehensive approach enhances our understanding of structural, energetic, and spectroscopic aspects of aromatic and antiaromatic systems.

Evolutionary sequence and structural basis for the distinct conformational landscapes of Tyr and Ser/Thr kinases

Protein kinases are molecular machines with rich sequence variation that distinguishes the two main evolutionary branches – tyrosine kinases (TKs) from serine/threonine kinases (STKs). Using a sequence co-variation Potts statistical energy model we previously concluded that TK catalytic domains are more likely than STKs to adopt an inactive conformation with the activation loop in an autoinhibitory folded conformation, due to intrinsic sequence effects. Here we investigate the structural basis for this phenomenon by integrating the sequence-based model with structure-based molecular dynamics (MD) to determine the effects of mutations on the free energy difference between active and inactive conformations, using a thermodynamic cycle involving many (n = 108) protein-mutation free energy perturbation (FEP) simulations in the active and inactive conformations. The sequence and structure-based results are consistent and support the hypothesis that the inactive conformation DFG-out Activation Loop Folded, is a functional regulatory state that has been stabilized in TKs relative to STKs over the course of their evolution via the accumulation of residue substitutions in the activation loop and catalytic loop that facilitate distinct substrate binding modes in trans and additional modes of regulation in cis for TKs.

Volume-based enteral feeding for ward patients with acute neurological conditions: a pilot prospective cohort study.

Patients requiring enteral nutrition (EN) after neurological insults experience feeding interruptions, contributing to inadequate nutrition delivery. This prospective cohort study investigated if volume-based enteral feeding (VBF) improved the delivery of prescribed EN volume in ward patients with acute neurological conditions. Over two sequential periods, the usual care group received standard continuous rate-based feeding, and the intervention group received VBF with bi-daily EN rate adjustments to achieve target daily volume. The primary outcome was percentage of prescribed daily EN formula volume delivered. Differences in energy and protein provision, weight, malnutrition and safety were explored. An evaluation survey captured nurse acceptability of the protocol. The intervention group (n = 32) achieved greater median interquartile range (IQR) EN adequacy of prescribed volume at 92% (88-97) compared to 67% (54-78) for usual care (n = 35) (p < 0.001). VBF compared to rate-based feeding resulted in patients receiving more kilojoules (131 [121-138] kJ/kg vs. 84 [64-99] kJ/kg; p < 0.001) and protein (1.3 [1.2-1.5] g/kg vs. 0.9 [0.6-1.1] g/kg; p < 0.001). There were no differences in gastrointestinal intolerance between groups. Compliance to the VBF protocol was 90%, and 78% of staff reported high confidence using the protocol. The intervention group had less median weight loss at discharge (-1.4 [0.1 to -4.3] kg) than usual care (-3.6 [-1.3 to 8.4] kg; p < 0.011), but no differences in malnutrition status were observed. A VBF protocol delivered greater EN volume, energy and protein following neurological injury. The VBF protocol was feasible with high acceptability from nursing staff.

Potential Aromatase Inhibitors from Centella asiatica with Non-synonymous SNPs - A Computational Approach.

Aromatase Inhibitors are used in the treatment of breast cancer as they are effective in decreasing the concentration of estrogen. As SNPs impact the efficacy or toxicity of drugs, evaluating them with mutated conformations would help in identifying potential inhibitors. In recent years, phytocompounds have been under scrutiny for their activity as potential inhibitors. In this study, we have evaluated Centella asiatica compounds for their activity on aromatase with clinically significant SNPs: rs700519, rs78310315 and rs56658716. Using AMDock v.1.5.2, which uses the AutoDock Vina engine, molecular docking simulations were carried out, and the docked complexes were analyzed for their chemical interactions such as Polar contacts using PyMol v2.5. The mutated conformations of the protein and force field energy differences were computationally derived using SwissPDB Viewer. PubChem, dbSNP and ClinVar databases were used to retrieve the compounds and SNPs. ADMET prediction profile was generated using admetSAR v1.0. Docking simulations of the C. asiatica compounds with the native and mutated conformations showed that out of the obtained fourteen phytocompounds, Isoquercetin, Quercetin and9H-Fluorene-2-carboxylic acid were able to dock with best scores in terms of binding affinity (-8.4kcal/mol), Estimated Ki (0.6 µM) values and Polar Contacts in both native and mutated conformations (3EQM, 5JKW, 3S7S). Our computational analyses predict that the deleterious SNPs did not impact the molecular interactions of Isoquercetin, Quercetin and 9H-Fluorene-2-carboxylic acid, providing better lead compounds for further evaluation as potential aromatase inhibitors.

Synthesis and Structure of Protonated Propiolic Acid.

Propiolic acid was investigated in the superacidic system XF/SbF5 (X = H, D). The salts of the monoprotonated species of propiolic acid were characterized by vibrational and NMR spectroscopy as well as single-crystal analyses. The rotational conformers of the protonated species can be distinguished by NMR spectroscopy via the temperature-dependent rotational barrier. In the solid state, they can be detected by H/D exchange and packing effects due to different anions. The experimental results are discussed together with an IRC calculation of the rotational barrier. After acetic acid and formic acid, this is the third protonated carboxylic acid for which the energy differences between the conformers have been determined.

Spatial and temporal evolution of cost-competitive offshore hydrogen in China: A techno-economic analysis

China's ascendancy as the premier offshore wind power developer and principal hydrogen consumer underscores the expanding demand for green hydrogen, which is vital to its decarbonization trajectory. Offshore wind power is recognized as a crucial pathway for the future supply of green hydrogen, and further exploration of its development potential and economic viability can provide important insights for optimizing resource allocation, reducing greenhouse gas emissions, and ensuring energy security. This study analyzed the potential and regional economic differences in offshore wind energy for hydrogen production in China's coastal regions by considering the temporal evolution of techno-economic parameters and the spatial and temporal characteristics of geospatial resources. The findings suggest a potential hydrogen production capacity of 434–493 Mt/year in Chinese waters, with the average levelized cost of hydrogen projected to decline from 7.13 $/kgH2 in 2025 to 3.77 $/kgH2 by 2050, which is attributed to advancements in wind turbine technology and cost reductions in components. By 2030, hydrogen production of 40 Mt/year is expected to be cost-competitive, especially in Liaoning and Hebei, with projections indicating an increase to 435 Mt/year by 2050. Notably, floating wind power, contributing to 54 % of China's total offshore hydrogen capacity, holds significant promise for provinces such as Guangdong, Hainan, and Zhejiang. The study conclude that China's offshore hydrogen production has significant potential, with cost-competitive production achievable by 2030 and broad economic viability anticipated by 2050.

Defect formation and growth in metal nanocomposites consisting of Cu nanoparticles embedded in Ni or Al coatings

Fully inorganic or metallic nanocomposite coatings are promising materials for various applications but face limitations in term of their synthesis. A complementary synthesis process, Physical Vapor Deposition combined with magnetron sputtering and plasma-assisted gas-phase aggregation produced Cu nanoparticles embedded in metallic matrix. In this study, the effect of embedded nanoparticles on the matrix structure was investigated. Al and Ni were selected as matrix materials due to their different sputter yields leading to different growth modes film morphologies and difference in surface energy. Depending on the nanocomposite and deposition conditions, defects such as nodular growth were occasionally observed. These growth anomalies originated from the presence of nanoparticles creating new nucleation points for the matrix to grow disturbing the grain growth around it. Key factors responsible for their formation include the surface energy difference between the NPs and the matrix and the geometrical disruption occurring for large NP. In extreme cases with a high concentration of nanoparticles, coatings entirely constituted of nodular defects were produced which can be advantageous for applications needing large specific surface area.

Diastereoselective Synthesis of Sulfoxide-Functionalized N-Heterocyclic Carbene Ruthenium Complexes: An Experimental and Computational Study.

The synthesis of sulfoxide-functionalized NHC ligand precursors were carried out by direct and mild oxidation from corresponding thioether precursors with high selectivity. Using these salts, a series of cationic [Ru(II)(η6-p-cymene)(NHC-SO)Cl]+ complexes were obtained in excellent yields by the classical Ag2O transmetallation route. NMR analyses suggested a chelate structure for the metal complexes, and X-ray diffractometry studies of complexes 4 b, 4 c, 4dBArF and 4 e unambiguously confirmed the preference for the bidentate (κ2-C,S) coordination mode of the NHC-SO ligands. Interestingly, only one diastereomer, in the form of an enantiomeric pair, was observed both in 1H NMR and in the solid state for the complexes. DFT calculations showed a possible intrinsic energy difference between the two pairs of diastereomer. The calculated energy barriers suggested that inversion of the sulfoxide is only plausible from the higher energy diastereomer together with bulky substituents. Inverting the configuration at the Ru center instead shows a lower and accessible activation barrier to provide the most stable diastereomer through thermodynamic control, consistent with the observation of a single species by 1H NMR as a pair of enantiomers. All these complexes catalyse the β-alkylation of secondary alcohols. Complex 4dPF6 bearing an NHC-functionalised S-Ad group has been further studied with different primary and secondary alcohols as substrates, showing high reactivity and high to moderate β-ol-selectivities.

Impact of ring size on the C[sbnd]H activation reactivity of iron(IV)–oxo complexes: A computational study with TMC macrocycles

Here, a DFT investigation has been presented to demonstrate the relevance of the macrocyclic ligand ring size of the high-valent Fe(IV)O complex-catalyzed CH activation process. A nonheme iron-oxo compound bound with extensively studied macrocycle tetramethylcyclam (TMC) with varying ring size measures in terms of n = 12, 13, 14, 15, and 16 in [Fe(IV)O(n-TMC)(CH3CN)]2+ has been considered as the oxidant and dihydroanthracene as the general substrate. Counterions, as always, have been considered to avoid the self-interaction error in these DFT calculations. Computations were carried out to determine the effect of the axial ligand, acetonitrile, on the CH activation reactivity. It has been discovered that the complexes without axial ligands turned out to be more reactive compared to their axially coordinated counterparts. The most intriguing finding, however, has been that reactivity increased steadily with ring size increments, giving us the trend 12 < 13 < 14 < 15 < 16. Behind this typical pattern of reactivity, several factors played a role, including the energy of the electron acceptor orbital, which sequentially decreases, and the distortion energy to achieve the transition state, which also decreases as we move on from n = 12 to 16. The triplet-quintet energy difference of the oxidants also has a part to play, as it decreases with increased ring size, with the quintet becoming more and more dominant. The current studies have also been able to corroborate the experimental data that was published regarding Fe(IV)O(13-TMC) (without axial syn form) having a higher CH activation reactivity than Fe(IV)O(14-TMC) (with axial anti form). On the whole, this computational exploration gives us a reactivity pattern based on the ring size commutes and can lead to successful experimental results if pursued based on this reaction.

Influence of Solvent Polarity on the Conformer Ratio of Bicalutamide in Saturated Solutions: Insights from NOESY NMR Analysis and Quantum-Chemical Calculations

The study presents a thorough and detailed analysis of bicalutamide’s structural and conformational properties. Quantum chemical calculations were employed to explore the conformational properties of the molecule, identifying significant energy differences between conformers. Analysis revealed that hydrogen bonds stabilise the conformers, with notable variations in torsion angles. Conformers were classified into ‘closed’ and ‘open’ types based on the relative orientation of the cyclic fragments. NOE spectroscopy in different solvents (CDCl3 and DMSO-d6) was used to study the conformational preferences of the molecule. NOESY experiments provided the predominance of ‘closed’ conformers in non-polar solvents and a significant presence of ‘open’ conformers in polar solvents. The proportions of open conformers were 22.7 ± 3.7% in CDCl3 and 59.8 ± 6.2% in DMSO-d6, while closed conformers accounted for 77.3 ± 3.7% and 40.2 ± 6.2%, respectively. This comprehensive study underscores the solvent environment’s impact on its structural behaviour. The findings significantly contribute to a deeper understanding of conformational dynamics, stimulating further exploration in drug development.

Novel Halogenated Curcumin-Mediated Photodynamic Inactivation for the Preservation of Small Yellow Croaker (Larimichthys polyactis).

A novel class of halogenated curcumin, X-Cur (X = F, Cl, or Br), was synthesized, and its photosensitivity was evaluated. The results showed that Br-Cur with the highest singlet oxygen (1O2) generation capacity exhibited a better photodynamic inactivation (PDI) effect on the small yellow croaker (Larimichthys polyactis) than curcumin. This was attributed to the heavy atom effect of Br, which resulted in Br-Cur having the smallest singlet-triplet energy difference ΔEst(S1-T3) (0.140 eV) and the largest spin-orbit coupling value (0.642262 cm-1). When L. polyactis was treated with 0.025 wt % Br-Cur and exposed to blue LED irradiation (450 nm, 20 mW/cm2) for 20 min, the increase in the total volatile basic nitrogen content (28.23 ± 2.38 mg/100 g on day 6), pH, and total viable count (6.13 ± 0.06 log CFU/g on day 6) could be effectively controlled. Accordingly, Br-Cur is a promising photosensitizer for PDI preservation.