Theoretical study of solvent effects on the white light emission mechanism of single molecule 4-OH-naphthalimide.

Organic white light materials fabricated on the basis of single molecules have applied to manufacture the white light-emitting diodes due to their good photostability and relatively simple material preparation. In this work, the different fluorescence emission mechanisms of the NapH1 in n,n-dimethylformamide (DMF) and toluene are investigated to elucidate the process for generating single-molecule near-white-light. From the analysis of bond lengths and electrostatic potential analysis, the intermolecular hydrogen bond can form in DMF instead of in toluene.

Theoretical study on multi-perspective interaction analysis of ADN and ADN-HO-CHOH solutions.

Context: Revealing the mechanism of intermolecular interactions in dinitroamine ammonium (ADN)-based liquid propellants and exploring the reasons for their performance changes, multi-perspective interaction analyses of ADN and ADN-water (HO)-methanol (CHOH) solutions have been conducted via theoretical methods. The band structure, density of states (DOS), surface electrostatic potential (ESP), Hirshfeld surface, reduced density gradient (RDG), AIM topological analysis, and detonation performance were studied and the results showed that both the ADN and ADN-HO-CHOH solutions had hydrogen bonds and van der Waals interactions. By introducing the small molecules HO and CHOH, the detonation performance of the ADN-HO-CHOH solution slightly decreased, but its sensitivity also decreased.

Sensitivity, precision, and accuracy of fs-LIBS for heavy metal detection in flowing aqueous solutions.

This investigation employs femtosecond laser-induced breakdown spectroscopy (fs-LIBS) to measure the concentrations of chromium (Cr), lead (Pb), and copper (Cu) in flowing aqueous solutions. The fs pulsed laser excites the water, generating plasma in a dynamic setting that prevents liquid splashing-a notable advantage over static methods. The flowing water column maintains a stable liquid level, circumventing the laser focus irregularities due to liquid-level fluctuations.

Transmissive Mode Laser Micro-Ablation Performance of Ammonium Dinitramide-Based Liquid Propellant for Laser Micro-Thruster.

The transmissive mode laser micro-ablation performance of near-infrared (NIR) dye-optimized ammonium dinitramide (ADN)-based liquid propellant was investigated in laser plasma propulsion using a pulse YAG laser with 5 ns pulse width and 1064 nm wavelength. Miniature fiber optic near-infrared spectrometer, differential scanning calorimeter (DSC) and high-speed camera were used to study laser energy deposition, thermal analysis of ADN-based liquid propellants and the flow field evolution process, respectively. Experimental results indicate that two important factors, laser energy deposition efficiency and heat release from energetic liquid propellants, obviously affect the ablation performance.

Liquid-solid phase regulating excited-state intramolecular proton transfer process of HBT-d-NO: A QM/MM study.

The excited-state intramolecular proton transfer process of 2-(1,3-benzothiazol-2-yl)-4-[2-(4-nitrophenyl)ethynyl]phenol (HBT-d-NO) in the different surrounding environment is investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The optimized molecular structure provides convincing evidence that the intramolecular hydrogen bond is strengthened in the first excited (S) state. The frontier molecular orbitals observed the HBT-d-NO exists obvious intramolecular charge translate phenomenon.

Novel Au Nanoparticle-Modified ZnO Nanorod Arrays for Enhanced Photoluminescence-Based Optical Sensing of Oxygen.

Novel optical gas-sensing materials for Au nanoparticle (NP)-modified ZnO nanorod (NR) arrays were fabricated using hydrothermal synthesis and magnetron sputtering on Si substrates. The optical performance of ZnO NR can be strongly modulated by the annealing temperature and Au sputtering time. With exposure to trace quantities of oxygen, the ultraviolet (UV) emission of the photoluminescence (PL) spectra of Au/ZnO samples at ~390 nm showed a large variation in intensity.

Metal micro/nanostructure enhanced laser-induced breakdown spectroscopy.

This study used a femtosecond laser to ablate a Cu sample, forming a micro/nanostructural layer on the surface. And the effect of this structural layer on nanosecond laser-induced breakdown spectroscopy (LIBS) was discussed. Firstly, the effect of the micro/nanostructural layer on the intensity of laser-induced Cu plasma spectra was investigated.

Comparison between periapical radiography and cone beam computed tomography for the diagnosis of anterior maxillary trauma in children and adolescents.

Background/aims: Under-estimating the damage caused by trauma to the dental structures may delay treatment. Timely and accurate diagnosis remains challenging in clinical practice. Radiography is an important modality for the diagnosis of traumatic injuries.

2D Bismuthene Metal Electron Mediator Engineering Super Interfacial Charge Transfer for Efficient Photocatalytic Reduction of Carbon Dioxide.

The interfacial charge transfer still limits the photoactivity of artificial Z-scheme photocatalysts although they showed complementary light absorption and a strong photoredox ability. In this study, layered metallene is designed as an efficient electron mediator for constructing a CN/bismuthene/BiOCl 2D/2D/2D Z-scheme system. This bismuthene serves as a bridge processing superior charge conductibility, abundant metal-semiconductor contact sites, and the shortened charge diffusion distance, enhancing the photocatalytic CO reduction reaction activity and stability.

Revised excited-state intramolecular proton transfer of the 3-Aminophthalimide molecule: A TDDFT study.

The spectroscopic properties of 3-Aminophthalimide (3AP) molecule were investigated [Chem. Phys. 2002, 283, 249, New J.

Three-dimensional evaluation of maxillary sinus and maxilla for adolescent patients with unilateral cleft lip and palate using cone-beam computed tomography.

Background And Objective: Maxillary sinus disease is frequently observed in patients with unilateral cleft lip and palate (UCLP). The anatomical variations of maxillary sinus and maxilla may play a role in the high incidence of sinusitis. The aims of this study were to evaluate and compare the three-dimensional (3D) structural features of maxillary sinus and maxilla in UCLP adolescent patients between the defect and non-defect sides, and investigate the morphological relationship between the maxillary sinus and maxilla on the defect side by using cone-beam computed tomography (CBCT).

The role played by solvent polarity in regulating the competitive mechanism between ESIPT and TICT of coumarin (E-8-((4-dimethylamino-phenylimino)-methyl)-7-hydroxy-4-methyl-2H-chromen-2-one).

Excited-state intramolecular proton transfer (ESIPT) and twist intramolecular charge transfer (TICT) are the two most fundamental dynamic processes, ubiquitous in biological and chemical reactions. The excited-state properties of (E-8-((4-dimethylamino-phenylimino)-methyl)-7-hydroxy-4-methyl-2H-chromen-2-one (CDPA) in various solvents with different polarities were investigated by using steady-state and femtosecond transient absorption spectroscopy combined with DFT/TDDFT calculations. The results demonstrated that CDPA exhibited low fluorescence in polar acetonitrile (ACN) due to ESIPT but high fluorescence in nonpolar n-Hexane was attributed to intramolecular rotation blocking ESIPT.

Ultrafast carrier dynamics in all-inorganic CsPbBr perovskite across the pressure-induced phase transition.

The excited-state carrier dynamics of lead halide perovskites play a critical role in their photoelectric properties, and are greatly affected by lattice structural changes. In this work, the carrier dynamics of all-inorganic CsPbBr peroveskite, as a function of pressure, are investigated using in situ high-pressure femtosecond transient absorption spectroscopic experiments. Compression is found to drive crystal structural evolution, thereby markedly changing the behavior of charge carriers in CsPbBr.

Solvent viscosity induces twisted intramolecular charge transfer state lifetime tunable of Thioflavin-T.

Excited-state deactivation dynamics of Thioflavin-T (ThT) in gradual viscosity solvents were investigated. Femtosecond transient absorption spectra and dynamic decay curves both present significant distinction of ThT in different volume ratios binary mixtures solvents. Dynamics fitting lifetime of twisted intramolecular charge transfer (TICT) state is strongly dependent on solvents viscosity.

Lighting Up the Invisible Twisted Intramolecular Charge Transfer State by High Pressure.

The twisted intramolecular charge transfer (TICT) state plays an important role in determining the performance of optoelectronic devices. However, for some nonfluorescent TICT molecules, the "invisible" TICT state could only be visualized by modifying the molecular structure. Here, we introduce a new facile pressure-induced approach to light up the TICT state through the use of a pressure-related liquid-solid phase transition of the surrounding solvent.

The role played by ethanol in achieving the successive versus simultaneous mechanism of excited-state double proton transfer in dipyrido[2,3-a:3',2'-i]carbazole.

The excited-state double proton transfer (ESDPT) process of dipyrido[2,3-a:3',2'-i]carbazole (DPC) in ethanol (EtOH) solvent is investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The computational results provide convincing evidence that proton transfer did not occur spontaneously for the DPC monomer due to the lack of hydrogen bonds. Interestingly, after adding EtOH to DPC, two intermolecular hydrogen bonds were formed in the ground-state, and the intermolecular hydrogen bonds were strengthened in the excited-state, as confirmed by comparing the changes in the primary bond parameters.

Ingenious modification of molecular structure effectively regulates excited-state intramolecular proton and charge transfer: a theoretical study based on 3-hydroxyflavone.

Harnessing ingenious modification of molecular structure to regulate excited-state intramolecular proton transfer (ESIPT) and intramolecular charge transfer (ICT) characteristics holds great promise in fluorescence sensing and imaging. Based on the 3-hydroxyflavone (3HF) molecule, 2-(2-benzo[]furanyl)-3-hydroxychromone (3HB) and 2-(6-diethylamino-benzo[]furan-2-yl)-3-hydroxychromone (3HBN) were designed by the extension of the furan heterocycle and the introduction of a diethylamino group. The analysis of important hydrogen bond length, frontier molecular orbitals, infrared spectra, and potential curves have cross-validated our results.

Metrical analysis of disc-condyle relation with different splint treatment positions in patients with TMJ disc displacement.

Objective: To evaluate the effect of bite positions characterizing different splint treatments (anterior repositioning and stabilization splints) on the disc-condyle relation in patients with TMJ disc displacement with reduction (DDwR), using magnetic resonance imaging (MRI).

Material And Methods: 37 patients, with a mean age of 18.8±4.

Degenerative temporomandibular joint changes associated with recent-onset disc displacement without reduction in adolescents and young adults.

This study evaluated the occurrence of degenerative temporomandibular joint (TMJ) changes in adolescents and young adults with recent on-set disc displacement without reduction (DDw/oR) using high-resolution cone beam computed tomography (CBCT). The associations between types of osteoarthrosis (OA) changes and clinical factors including disease duration were also examined. CBCT and clinical data of 300 patients (84.

Maize ZmFDR3 localized in chloroplasts is involved in iron transport.

Iron is an essential nutrient for plant metabolism such that Fe-limited plants display chlorosis and suffer from reduced photosynthetic efficiency. Differential display previously identified genes whose expression was elevated in Fe-deficient maize roots. Here, we describe the functional characterization of one of the genes identified in the screen, ZmFDR3 (Zea maize Fe-deficiency-related).