Ionization Potential Research Articles

The rat acute oral toxicity of trifluoromethyl compounds (TFMs): a computational toxicology study combining the 2D-QSTR, read-across and consensus modeling methods.

All areas of the modern society are affected by fluorine chemistry. In particular, fluorine plays an important role in medical, pharmaceutical and agrochemical sciences. Amongst various fluoro-organic compounds, trifluoromethyl (CF3) group is valuable in applications such as pharmaceuticals, agrochemicals and industrial chemicals. In the present study, following the strict OECD modelling principles, a quantitative structure-toxicity relationship (QSTR) modelling for the rat acute oral toxicity of trifluoromethyl compounds (TFMs) was established by genetic algorithm-multiple linear regression (GA-MLR) approach. All developed models were evaluated by various state-of-the-art validation metrics and the OECD principles. The best QSTR model included nine easily interpretable 2D molecular descriptors with clear physical and chemical significance. The mechanistic interpretation showed that the atom-type electro-topological state indices, molecular connectivity, ionization potential, lipophilicity and some autocorrelation coefficients are the main factors contributing to the acute oral toxicity of TFMs against rats. To validate that the selected 2D descriptors can effectively characterize the toxicity, we performed the chemical read-across analysis. We also compared the best QSTR model with public OPERA tool to demonstrate the reliability of the predictions. To further improve the prediction range of the QSTR model, we performed the consensus modelling. Finally, the optimum QSTR model was utilized to predict a true external set containing many untested/unknown TFMs for the first time. Overall, the developed model contributes to a more comprehensive safety assessment approach for novel CF3-containing pharmaceuticals or chemicals, reducing unnecessary chemical synthesis whilst saving the development cost of new drugs.

High-Resolution Photoelectron Spectroscopy of the Ground and First Excited Electronic States of MgXe.

We report on the characterization of the X+ 2Σ+ ground and the A+ 2ΠΩ (Ω = 1/2, 3/2) and B+ 2Σ+ electronically excited states of MgXe+. Rotationally cold MgXe in the a 3Π0(v″ = 0) metastable electronic state was generated in a laser-ablation supersonic-beam source. Following single-photon excitation from the metastable state, the vibrational structure of the X+ state of MgXe+ was measured by pulsed-field-ionization zero-kinetic-energy photoelectron spectroscopy, and the adiabatic ionization energy of the X+ ← a ionizing transition was determined to be EI/(hc) = 37,468.3(6) cm-1. Spectra of the A+ ← X+ and B+ ← X+ transitions were recorded by using the method of isolated-core Rydberg-dissociation spectroscopy. The observation of the Mg+(3p) 2P1/2 + Xe 1S0 dissociation limit enabled the determination of the dissociation energies of the X+ [D0(X+) = 2970(7) cm-1] and A+ states [D0(A1/2+) = 9781(7) cm-1 and D0(A3/2+) = 9603(7) cm-1]. We compare these results with those of earlier experimental studies and ab initio quantum-chemical calculations.

Synthesis of a Cu-Al bimetallic oxide @ PVDF composite membrane for the degradation of bisphenol a via peroxydisulfate activation: Performance and mechanism

The presence of environmental endocrine-disrupting compounds, such as bisphenol A (BPA), in aquatic environments poses a significant risk to both ecological integrity and human health. Although CuO has been reported as a catalyst for activating peroxydisulfate (PDS) to degrade BPA, it exhibits certain limitations, including low catalytic efficiency, aggregation, and challenges in terms of separation and reusability. In this study, we developed a composite poly (vinylidene fluoride) (PVDF)-based membrane incorporating Cu-Al bimetallic oxide (Cu-Al) to address these issues. Results revealed that when employing the 7 wt% Cu-Al @ PVDF composite membrane to activate 1 mM PDS, approximately 95.3 % of BPA was degraded within 60 min in static experiments. Furthermore, this composite membrane exhibited remarkable efficacy across a broad pH range (3–11) and demonstrated excellent resistance against diverse anionic species. The removal process is proposed to be dominated by electron transfer between the composite membrane, PDS, and BPA via a two-step mechanism: Firstly, electron-rich Cu sites and oxygen vacancies were formed in the composite membrane, facilitating PDS adsorption and electron transfer from Cu sites to PDS to form a ligand complex; subsequently, BPA was adsorbed by the membrane and acted as an electron donor to be oxidized by the ligand complex. As a result, this system showed remarkable selectivity for degrading electron-rich organic compounds with ionization potentials below 9.0 eV. Overall, this work successfully fabricated a catalytic membrane exhibiting efficient PDS activation capability along with selective oxidation performance and facile reusability, making it highly promising for wastewater treatment.

On the Dependence of the Rate of Deactivation of Triplet Excitations of a Number of Molecules on Their Ionization Potential and the Charge of the Nucleus of Heavy Atoms of the Solvent

Purpose. Establish the nature and reasons for the dependence of the change in the radiative rate constant of deactivation of triplet excitations of a number of molecules, caused by the effect of an external heavy atom, on their ionization potential from the ground state and the energy of the first excited singlet state.Methods. Kinetic methods were used to determine the rate constant for the deactivation of triplet excitations of organic molecules in solid solutions at 77 K. The solvents were n-heptane (neutral), carbon tetrachloride and benzene bromide (containing heavy chlorine and bromine atoms). The molecules studied were coronene, triphenylene, phenanthrene, naphthalene and biphenyl.Results. A linear relationship has been established between an increase in the ionization potential, the energy value of the first excited singlet state, and an increase in the change in the rate of radiative deactivation of triplet excitations of the studied molecules in carbon tetrachloride. It is shown that the increase in the change in the radiative deactivation rate of these molecules with an increase in their ionization potential is due to a decrease in the difference between the ionization energies and the first excited singlet state.Conclusion. The results of the study showed that there is a linear relationship between the increase in the radiative deactivation rate of triplet excitations of the studied molecules and their ionization potential. A linear relationship is also observed between the increase in the rate of radiative deactivation of triplet excitations of these molecules and the first excited singlet state. As the ionization potentials of the molecules under study increase, the difference between the ionization energy and the energy of the first excited singlet state decreases. This is the reason for the increase in the rate of deactivation of triplet excitations of molecules with an increase in their ionization potential.

Bovine carbonic anhydrase (bCA) inhibitors: Synthesis, molecular docking and theoretical studies of bisoxadiazole-substituted sulfonamide derivatives

This paper describes the in vitro inhibition potential of bisoxadiazole-substituted sulfonamide derivatives (6a-t) against bovine carbonic anhydrase (bCA) after they were designed through computational analyses and evaluated the predicted interaction via molecular docking. First, in silico ADMET predictions and physicochemical property analysis of the compounds provided insights into solubility and permeability, then density functional theory (DFT) calculations were performed to analyse their ionization energies, nucleophilicity, in vitro electron affinity, dipole moments and molecular interactions under vacuum and dimethyl sulfoxide (DMSO) conditions. After calculating the theoretical inhibition constants, IC50 values determined from enzymatic inhibition were found between 12.93 and 45.77 μM. Molecular docking evaluation revealed favorable hydrogen bonding and π-interactions of the compounds within the bCA active site. The experimentally most active compound, 6p, exhibited the strongest inhibitory activity with a theoretical inhibition constant value of 9.41 nM and H-bonds with Gln91, Thr198, and Trp4 residues and His63 Pi-cation interactions with His63 residues. Overall, the study reveals promising bCA blocking potential for the synthesized derivatives, similar to acetazolamide.

Machine Learning-Based Predictions of Power Factor for Half-Heusler Phases

A support vector regression model for predictions of the thermoelectric power factor of half-Heusler phases was implemented based on elemental features of ions. The training subset was composed of 53 hH phases with 18 valence electrons. The target values were calculated within the density functional theory and Boltzmann equation. The best predictors out of over 2000 combinations regarded for the p-type power factor at room temperature are: electronegativity, the first ionization energy, and the valence electron count of constituent ions. The final results of support vector regression for 70 hH phases are compared with data available in the literature, revealing good ability to determine favorable thermoelectric materials, i.e., VRhGe, TaRhGe, VRuSb, NbRuAs, NbRuBi, LuNiAs, LuNiBi, TaFeBi, YNiAs, YNiBi, TaRuSb and NbFeSb. The results and discussion presented in this work should encourage further fusion of ab initio investigations and machine learning support, in which the elemental features of ions may be a sufficient input for reasonable predictions of intermetallics with promising thermoelectric performance.

Effect of pH on the ozonolysis degradation of p-nitrophenol in aquatic environment and the synergistic effect of hydroxy radical.

Density functional theory (DFT) was employed to elucidate the mechanisms for ozonolysis reaction of p-nitrophenol (PNP) and its anion form aPNP. Thermodynamic data, coupled with Average Local Ionization Energies (ALIE) analysis, reveal that the ortho-positions of the OH/O- groups are the most favorable reaction sites. Moreover, rate constant calculations demonstrate that the O3 attack on the C2-C3 bond is the predominant process in the reaction between neutral PNP and O3. For the aPNP + O3 reaction, the most favorable pathways involve O3 attacking the C1-C2 and C6-C1 bonds. The rate constant for PNP ozonolysis positively correlates with pH, ranging from 5.47 × 108 to 2.86 × 109M-1s-1 in the natural aquatic environment. In addition, the formation of hydroxyl radicals in the ozonation process of PNP and the mechanisms of its synergistic reaction of PNP with ozone were investigated. Furthermore, the ozonation and hydroxylation processes involving the intermediate OH-derivatives were both thermodynamically and kinetic analyzed, which illustrate that OH radicals could promote the elimination of PNP. Finally, the toxic of PNP and the main products for fish, daphnia, green algae and rat were assessed. The findings reveal that certain intermediates possess greater toxicity than the original reactant. Consequently, the potential health risks these compounds pose to organisms warrant serious consideration.

Temperature Dependence of the Polar and Lewis Acid-Base Properties of Poly Methyl Methacrylate Adsorbed on Silica via Inverse Gas Chromatography.

The adsorption of polymers on solid surfaces is common in many industrial applications, such as coatings, paints, catalysis, colloids, and adhesion processes. The properties of absorbed polymers commonly vary with temperature. In this paper, inverse gas chromatography at infinite dilution was used to determine the physicochemical characterization of PMMA adsorbed on silica. A new method based on the London dispersion equation was applied with a new parameter associating the deformation polarizability with the harmonic mean of the ionization energies of the solvent. More accurate values of the dispersive and polar interaction energies of the various organic solvents adsorbed on PMMA in bulk phase and PMMA/silica at different recovery fractions were obtained, as well as the Lewis acid-base parameters and the transition temperatures of the different composites. It was found that the temperature and the recovery fraction have important effects on the various physicochemical and thermodynamic properties. The variations in all the interaction parameters showed the presence of three transition temperatures for the different PMMA composites adsorbed on silica with various coverage rates, with a shift in these temperatures for a recovery fraction of 31%. An important variation in the polar enthalpy and entropy of adsorption, the Lewis acid-base parameters and the intermolecular separation distance was highlighted as a function of the temperature and the recovery fraction of PMMA on silica.

DFT/TDDFT calculations of geometry optimization, electronic structure and spectral properties of clevudine and telbivudine for treatment of chronic hepatitis B

Chronic hepatitis B remains a worldwide health concern. Presently, many drugs, such as Clevudine and Telbivudine, are recommended for the treatment of chronic hepatitis B disease. For this purpose, the quantum chemical analysis of ELUMO-HOMO (Egap), ionization potential (IP), electron affinity (EA), electronegativity (EN), chemical hardness (η), chemical potential (μ), chemical softness (S), electrophilicity index (ω), electron accepting capability (ω+), electron-donating capability (ω-), Nucleophilicity index (N), additional electronic charge (∆Nmax), Optical softness (σ0) and Dipole Moment, IR and UV–Vis spectra, molecular electrostatic potential (MEP) profile, Mulliken charge analysis, natural bond orbital (NBO) were examined in this study. The dipole moment of the compounds suggests their binding pose and predicted binding affinity. The electrophilic and nucleophilic regions were identified, and techniques such as NBO, UV–Vis, and IR were used to gain insights into the molecular structure, electronic transitions, and potential drug design for Hepatitis B treatment. Calculations for this study were carried out using the Gaussian 09 program package coupled with the DFT/TDDFT technique. The hybrid B3LYP functional method and the 6-311++G(d, p) basis set were used for the calculations.

A Note on the Binding Energy for Bosons in the Mean-Field Limit

We consider a gas of N weakly interacting bosons in the ground state. Such gases exhibit Bose–Einstein condensation. The binding energy is defined as the energy it takes to remove one particle from the gas. In this article, we prove an asymptotic expansion for the binding energy, and compute the first orders explicitly for the homogeneous gas. Our result addresses in particular a conjecture by Nam (Lett Math Phys 108(1):141–159, 2018), and provides an asymptotic expansion of the ionization energy of bosonic atoms.

Biological activity and computational analysis of novel acrylonitrile derived benzazoles as potent antiproliferative agents for pancreatic adenocarcinoma with antioxidative properties

Continuing our research into the anticancer properties of acrylonitriles, we present a study involving the design, synthesis, computational analysis, and biological assessment of novel acrylonitriles derived from methoxy, hydroxy, and N-substituted benzazole. Our aim was to examine how varying the number of methoxy and hydroxy groups, as well as the N-substituents on the benzimidazole core, influences their biological activity. The newly synthesized acrylonitriles exhibited strong and selective antiproliferative effects against the Capan-1 pancreatic adenocarcinoma cell line, with IC50 values ranging from 1.2 to 5.3 μM. Consequently, these compounds were further evaluated in three other pancreatic adenocarcinoma cell lines, while their impact on normal PBMC cells was also investigated to determine selectivity. Among these compounds, the monohydroxy-substituted benzimidazole derivative 27 emerged with the most profound and broad-spectrum anticancer antiproliferative activity being emerged as a promising lead candidate. Moreover, a majority of the acrylonitriles in this series exhibited significant antioxidative activity, surpassing that of the reference molecule BHT, as demonstrated by the FRAP assay (ranging from 3200 to 5235 mmolFe2+/mmolC). Computational analysis highlighted the prevalence of electron ionization in conferring antioxidant properties, with computed ionization energies correlating well with observed activities.

DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes.

In this study, we have investigated the structure, reactivity, bonding, and electronic transitions ofDPAandPDTC along with theirNi-Zncomplexes usingDFT/TD-DFT methods. The energy gap between the frontier orbitals was computed to understand the reactivity pattern of the ligands and metal complexes. From the energies of FMO's, the global reactivity descriptors such as electron affinity, ionization potential, hardness (η), softness (S), chemical potential (μ), electronegativity (χ), and electrophilicity index (ω) have been calculated. The complexes show a strong NLO properties due to easily polarization as indicated by the narrow HOMO-LUMO gap. The polarizability and hyperpolarizabilities of the complexes indicate that they are good candidates for NLO materials. Molecular electrostatic potential (MEP) maps identified electrophilic and nucleophilic sites on the surfaces of the complexes. TDDFT and NBO analyses provided insights into electronic transitions, bonding, and stabilizing interactions within the studied complexes. DPA and PDTC exhibited largerHOMO-LUMO gapsand more negative electrostatic potentials compared to their metal complexes suggesting the higher reactivity. Ligands (DPA and PDTC) had absorption spectra in the range of250nm to 285nm while their complexes spanned250nm to 870nm. These bands offer valuable information on electronic transitions, charge transfer and optical behavior. This work enhances our understanding of the electronic structure and optical properties of these complexes. Gaussian16 program was used for the optimization of all the compounds. B3LYP functional in combination with basis sets, such as LanL2DZ for Zn, Ni and Cu while 6-311G** for other atoms like C, H, O, N, and S was used. Natural bond orbital (NBO) analysis is carried out to find out how the filled orbital of one sub-system interacts with the empty orbital of another sub-system. The ORCA software is used for computing spectral features along with the zeroth order regular approximation method (ZORA) to observe its relativistic effects. TD-DFT study is carried out to calculate the excitation energy by using B3LYP functional.

Nitrogen-doped carbon nano-onions/polypyrrole nanocomposite based low-cost flexible sensor for room temperature ammonia detection

One of the frontier research areas in the field of gas sensing is high-performance room temperature-based novel sensing materials, and new family of low-cost and eco-friendly carbon nanomaterials with a unique structure has attracted significant attention. In this work, we propose a novel low-cost flexible room temperature ammonia gas sensor based on nitrogen-doped carbon nano-onions/polypyrrole (NCNO-PPy) composite material mounted low-cost membrane substrate was synthesized by combining hydrothermal and in-situ chemical polymerization methods. The proposed flexible sensor revealed high sensing performance when employed as the sensing material for ammonia detection at room temperature. The NCNO-PPy ammonia sensor exhibited 17.32% response for 100 ppm ammonia concentration with a low response time of 26 s. The NCNO-PPy based flexible sensor displays high selectivity, good repeatability, and long-term durability with 1 ppm as the lower detection limit. The proposed flexible sensor also demonstrated remarkable mechanical robustness under extreme bending conditions, i.e., up to 90° bending angle and 500 bending cycles. This enhanced sensing performance can be related to the potential bonding and synergistic interaction between nitrogen-doped CNOs and PPy, the formation of defects from nitrogen doping, and the presence of high reactive sites on the surface of NCNO-PPy composites. Additionally, the computational study was performed on optimized NCNO-PPy nanocomposite for both with and without NH3 interaction. A deeper understanding of the sensing phenomena was proposed by the computation of several electronic characteristics, such as band gap, electron affinity, and ionization potential, for the optimized composite.

Superalkalis with Hydrogen as Central Electronegative Atom and their Possible Applications: Ab Initio and DFT Study.

Superalkalis are unusual species having ionization energies lower than that of the alkali metals. These species with various applications are of great importance in chemistry due to their low ionization energies and strong reducing property. A typical superalkali contains a central electronegative core decorated with excess metal ligands. In the quest for novel superalkalis, we have designed the superalkalis HLi2, HLiNa and HNa2 using hydrogen as central electronegative atom for the first time employing high level ab initio (CCSD(T), MP2) and density functional theory (ωB97X-D) methods. The superalkalis exhibit very low ionization energies, even lower than that of cesium. Stability of these species is verified from binding energy and dissociation energy values. The superalkalis are capable of reducing SO2, NO, CO2, CO and N2 molecules by forming stable ionic complexes and therefore can be used as catalysts for the reduction or activation of systems possessing very low electron affinities. The superalkalis form stable supersalts with tailored properties when interact with a superhalogen. They also show remarkably high non-linear optical responses, hence could have industrial applications. It is hoped that this work will enrich the superalkali family and spur further theoretical and experimental research in this direction.

Long-lived doubly charged scalars in the left-right symmetric model: Catalyzed nuclear fusion and collider implications

We show that the doubly charged scalar from the SU(2)R-triplet Higgs field in the Left-Right Symmetric Model has its mass governed by a hidden symmetry so that its value can be much lower than the SU(2)R breaking scale. This makes it a long-lived particle while being consistent with all existing theoretical and experimental constraints. Such long-lived doubly charged scalars have the potential to trigger catalyzed fusion processes in light nuclei, which may have important applications for energy production. We show that it could also bear consequences on the excess of large ionization energy loss (dE/dx) recently observed in collider experiments.

Identifying Plasma Fractionation Processes in the Chromosphere Using IRIS

Abstract The composition of the solar corona differs from that of the photosphere, with the plasma thought to fractionate in the solar chromosphere according to the first ionization potential (FIP) of the different elements. This produces a FIP bias, wherein elements with a low FIP are preferentially enhanced in the corona compared to their photospheric abundance, but direct observations of this process remain elusive. Here, we use a series of spectroscopic observations of active region AR 12759 as it transited the solar disk over a period of 6 days from 2020 April 2–7 taken using the Hinode Extreme ultraviolet Imaging Spectrometer and Interface Region Imaging Spectrograph (IRIS) instruments to look for signatures of plasma fractionation in the solar chromosphere. Using the Si x/S x and Ca xiv/Ar xiv diagnostics, we find distinct differences between the FIP bias of the leading and following polarities of the active region. The widths of the IRIS Si iv lines exhibited clear differences between the leading and following polarity regions, indicating increased unresolved wave activity in the following polarity region compared to the leading polarity region, with the chromospheric velocities derived using the Mg ii lines exhibiting comparable, albeit much weaker, behavior. These results are consistent with plasma fractionation via resonant/nonresonant waves at different locations in the solar chromosphere following the ponderomotive force model, and indicate that IRIS could be used to further study this fundamental physical process.

The Impact of Substitution of Diphenyl Dialumene on the Molecular Structure and Energetic Properties

The molecular structure, energetic properties, electronic, and vibrational spectroscopy of meta-substituted phenyl dialumene, DPD (Ar–Al=Al–Ar; Ar of the formula C6H5X2, where X = H, CH3, NH2, OH, F, Cl, Br, NO2, and COOH) are investigated by DFT. The singlet states of unsubstituted and substituted DPD adopt trans-planar geometry, while the triplet states adopt non-planar trans-bent geometry. The Al=Al bond length of unsubstituted DPD-H in a singlet state is calculated to be 2.734 Å, and there is no systematic and significant change upon substitution (2.734–2.744 Å). The substitution affects the absolute energy, ionization potential, electron affinity, and reorganization energy. The wavelength of maximum absorbance of DPD-H is determined to be 443 nm, and the substitute analogues DPD-X (X = OH, F, Cl, Br, NO2, CHO, COOH) show a hypsochromic shift, while DPD-CH3 and DPD-NH2 exhibit a bathochromic effect. The HOMO to LUMO+1 transition is the major transition for the meta-substituted DPD, except for X=NO2, where the transition is to LUMO+2. Considering the reorganization energy values, meta-substituted DPD can be useful as hole transporters. In addition, the theoretical data will aid in predicting the behavior of this class of compounds, facilitating the design and synthesis of similar compounds with desired properties.

The Astrochemistry Low-energy Electron Cross-Section (ALeCS) database

Context. Electron–molecule interaction is a fundamental process in radiation-driven chemistry in space, from the interstellar medium to comets. Therefore, knowledge of interaction cross sections is key. There have been a plethora of both theoretical and experimental studies of total ionization cross sections spanning from diatomics to complex organics. However, the data are often spread over many sources or are not public or readily available. Aims. We introduce the Astrochemistry Low-energy Electron cross-section (ALeCS) database. This is a public database for electron interaction cross sections and ionization rates for molecules of astrochemical interest. In particular, we present here the first data release, comprising total ionization cross sections and ionization rates for over 200 neutral molecules. Methods. We include optimized geometries and molecular orbital energies at various levels of quantum chemistry theory. Furthermore, for a subset of the molecules, we have calculated ionization potentials. We computed the total ionization cross sections using the binary-encounter Bethe model and screening-corrected additivity rule, and we computed ionization rates and reaction network coefficients for molecular cloud environments. Results. We present the cross sections and reaction rates for >200 neutral molecules ranging from diatomics to complex organics, with the largest being C14H10. We find that the screening-corrected additivity rule cross sections generally significantly overestimate experimental total ionization cross sections. We demonstrate that our binary-encounter Bethe cross sections agree well with experimental data. We show that the ionization rates scale roughly linearly with the number of constituent atoms in the molecule. Conclusions. We introduce and describe the public ALeCS database. For the initial release, we include total ionization cross sections for >200 neutral molecules and several cations and anions calculated with different levels of quantum chemistry theory, the chemical reaction rates for the ionization, and network files in the formats of the two most popular astrochemical networks: the Kinetic Database for Astrochemistry, and UMIST. The database will be continuously updated for more molecules and interactions.

Novel alkyne chromophore of the isophorone derivatives: synthesis, electrochemical evaluation, DFT, and processable bottom contact/top-gate OFET applications

Fused alkyne molecules are important in organic semiconductors due to their desirable properties. Here, we report the design and synthesis of a new series of A–π–D molecules (III–VII) that can serve as mild electron acceptors to generate wide-bandgap p-type small compounds for use in organic field-effect transistors. The incorporation of donor units into fused isophorone frameworks can be used to tune the frontier molecular orbital energies. The electrochemical, optical, and thermal properties of the compounds were characterized. Compound VI, which has a fused phenyl-substituted alkyne moiety, had the highest occupied molecular orbital energy level as determined by optical and electrochemical analysis. Density functional theory calculations revealed that compounds VI and III had lower hole reorganization energy (λh) than the corresponding isophorone extended conjugated-based compounds (I–II). Conversely, compounds I and II had lower electron reorganization energy (λe) than the corresponding fused alkyne compounds. This is in line with the observed adiabatic ionization potential and electron affinity values. Consequently, devices fabricated with compound VI exhibited high mobility and low threshold voltage.

Conduction mechanism and shallow donor defects in Nb-doped β-Ga2O3 single crystals

Electrical properties, electronic defects, and photoluminescence (PL) of Nb-doped β-Ga2O3 crystals grown by the floating zone method have been studied in the temperature range from 10 to 350 K. The activation energies of shallow and deep traps were obtained and compared with their counterparts. The 0.25-Nb-doped Ga2O3 crystal has a metallic behavior at room temperature and a semiconducting behavior at low temperatures. This behavior was interpreted by the quantum corrections to the electrical resistivity resulting from the weak localization and Coulomb interaction. In addition, the 0.25-Nb-doped Ga2O3 crystal has a shallow donor ionization energy of 0.03 eV, indicating that it requires less energy to enable n-type conductivity. Hence, Nb is a good choice for improving the electrical conductivity of the β-Ga2O3 crystal. Three defect trap states were found at EC-0.81 eV, EC-0.49 eV, and EC-0.12 eV below the conduction band edge. The PL spectra of the undoped sample show two characteristic bands in the UV and blue regions under the excitation wavelength of 256 nm. On the other hand, in the Nb-doped β-Ga2O3 sample, a novel UV emission band with a shorter wavelength was observed.