Electron Paramagnetic Resonance Parameters Research Articles

First-principles investigation of positively charged and neutral oxygen vacancies in amorphous silica.

The structural parameters, electron localization functions, electron paramagnetic resonance (EPR) parameters, formation energies, and thermodynamic transition levels of various oxygen vacancy defects in amorphous silica are comprehensively and integrally investigated by using density functional theory. The trends of changes in the oxygen vacancy defect structure and electron localization induced by the increase in distance between defective silicon atoms are clearly identified. It is shown that the dimer configuration may be the potential structure of the Eδ' center. For the back-projected unpuckered configuration and the puckered configuration, whose EPR parameters are more consistent with the experimental values of the Eγ' center, the unpaired electron localized on the sp3 hybridized silicon atom is a common feature. Due to the three-coordinated oxygen atom in the forward-oriented configuration, the EPR parameters are closest to those of the Eα' center. Transformations of oxygen vacancy defects under different charge states are studied by sequentially adding and removing electrons. The thermodynamic transition level analysis reveals that the dimer and forward configurations may behave as deep traps for electron accumulation. The back-projected puckered fourfold-coordinated and fivefold-coordinated configurations are comparatively stable and may be able to function as shallow traps for electron transport. The neutral double unpuckered, neutral back-projected puckered fourfold-coordinated, and neutral back-projected unpuckered configurations are more likely to lose electrons during hole trapping. As the bias voltage is repeatedly changed, the defect density of the puckered configuration may reduce, while that of the dimer and unpuckered configuration may take an opposite trend.

Identification of paramagnetic centers in irradiated Sn-doped silicon dioxide by first-principles.

We present a first-principles investigation of Sn paramagnetic centers in Sn-doped vitreous silica based on calculations of the electron paramagnetic resonance (EPR) parameters. The present investigation provides evidence of an extended analogy between the family of Ge paramagnetic centers in Ge-doped silica and the family of Sn paramagnetic centers in Sn-doped silica for SnO2concentrations below phase separation. We infer, also keeping into account the larger spin-orbit coupling of Sn atoms with respect to Ge atoms, that a peculiar and highly distorted three-fold coordinated Sn center (i.e. the Sn forward-oriented configuration) should give rise to an orthorhombic EPR signal of which we suggest a fingerprint in the EPR spectra recorded by Chiodiniet al(2001Phys. Rev.B64073102). Given its structural analogy with theEα'and Ge(2) centers, we here name it as the 'Sn(2) center'. Moreover, we show that the single trapped electron at a SnO4tetrahedron constitutes a paramagnetic center responsible for the orthorhombic EPR signal reported in Chiodiniet al(1998Phys. Rev.B589615), confuting the early assignment to a distorted variant of the Sn-E' center. We hence relabel the latter orthorhombic EPR signal as the 'Sn(1) center' due to its analogy to the Ge(1) center in Ge-doped silica.

Investigations on the EPR parameters and local structures for the substitutional Ti3+ and W5+ centers in stishovite

Abstract Local structures and electron paramagnetic resonance (EPR) parameters (g factors g x , g y , and g z ) for the substitutional Ti3+ and W5+ centers in stishovite are theoretically investigated by using the high-order perturbation formulas of these parameters for a d1 ion in rhombically compressed octahedra. In the calculation formulas, the related molecular orbital coefficients are obtained from the cluster approach, and the relevant crystal-field (CF) parameters are determined from the superposition model, which enables to connect these CF parameters and, hence, the studied g factors with the local structures of the Ti3+ and W5+ centers in stishovite. Based on the calculations, the impurity–ligand bond lengths parallel and perpendicular to the C 2-axis are found to be R′|| (≈1.751 and 1.717 Å) and R′⊥ (≈1.788 and 1.806 Å) with the planar bond angles θ′ (≈89.0° and 88.2°) for the studied [TiO6]9− and [WO6]7− clusters, respectively. The calculated results are in good agreement with the experimental data, and the validity of the results is discussed.

Effects of intramolecular hydrogen bonding on nuclear magnetic resonance, electron paramagnetic resonance and molecular docking studies: Mexiletine molecule.

In this study, the molecular structure of the mexiletine molecule was investigated. Since the Mexiletine molecule is a drug active ingredient, its molecular structure and spectroscopic properties are important. The effects of intramolecular hydrogen bonding on Nuclear Magnetic Resonance Parameters (NMR), Electron Paramagnetic Resonance (EPR) parameters and molecular docking studies were examined in the mexiletine molecule. The effects of intramolecular hydrogen bonding on EPR parameters and molecular docking studies are the most important steps for this study. Conformational space scanning required for molecular structure calculations was carried out with the Molecular Mechanic Force Field method. DFT method with 6-311 + + G(d,p) basis set level was used to obtain the most stable structure among the conformations. NMR parameters (1H and 13C chemical shift values) were also performed using the same basis set as the DFT method. The radicals created to calculate the Electron Paramagnetic Resonance parameters were modeled using the DFT/B3LYP/6-311 + + G(d,p) method basis set level. Molecular Docking studies were carried out with the Autodock vina program.

EPR parameters and optical spectrum of α-Al2O3:Ti3+ with dynamic Jahn-Teller effect

The quenching phenomenon of trigonal crystal field (CF), spin–orbit (SO) coupling operators, and orbital operators reflected in electron paramagnetic resonance (EPR) parameters and energy splitting intervals observed in experiments of α-Al2O3:Ti3+ is theoretically investigated by the calculation of EPR g factors and the energy differences of the lowest three levers E3/2, 1E1/2 and 2E1/2 with the formulas derived with high-order perturbation method. In the calculation, the coupling of 2T2g and 2Eg with e vibrational model of dynamic Jahn-Teller effect are considered. The calculated results are in agreement with the experimental values. The local defect structure around Ti3+ ions (bond lengths and angles of [TiO6]9-) and trigonal CF parameters ν and v′ are determinedand the covalence effects on SO coupling parameters ζ, ζ’ and orbital reduction parameters k、k’ are determined also.

Electron Spin Resonance Spectrum Simulations of Possible Radicals of the Ketoprofen Molecule

In this study, the molecular structure of Ketoprofen molecule, which is the drug active ingredient , was revealed by using the Density Functional Theory method and the Molecular Mechanical Force Field method. First of all, conformational space scanning in the Ketoprofen molecule was performed by the Molecular Mechanical Force Field method. The most stable structure of the ketoprofen molecule was found with the help of the Density Functional Theory method. The geometry parameters of the ketoprofen molecule and the Nuclear Magnetic Resonance parameters were calculated with the help of the Density Functional Theory method. Possible radicals were modeled using the most stable structure of the ketoprofen molecule. Electron Spin Resonance parameters of these possible radicals were calculated with the Density Functions Theory method. The calculated Electron Spin Resonance parameters were used in the JEOL IsoSimu/Fa Version 2.2.0 simulation program and theoretical Electron Spin Resonance spectra of possible radicals were obtained.

Structure prediction of physiological bis(amino acidato)copper(II) species in aqueous solution: The copper(II) compounds with l-glutamine and l-histidine

Neutral (l-histidinato)(l-glutaminato)copper(II) [Cu(His)(Gln)] has been established as the most abundant ternary copper(II) amino acid compound of the exchangeable copper(II) pool in blood plasma. The experimental studies of Cu(His)(Gln) and bis(glutaminato)copper(II) [Cu(Gln)2] in solutions did not specify their complete geometries. To determine the geometries, this paper investigates the conformers, energy landscapes, and a structure–magnetic parameters relation of Cu(Gln)2 and Cu(His)(Gln) by the density functional theory (DFT) calculations. We assume a glycine-like coordination of Gln (other coordination patterns are dismissed because of steric reasons), and three His in-plane copper(II) binding modes. The conformational analyses are performed in the gas phase and implicitly modeled aqueous solution. The reliability of the DFT relative electronic and Gibbs free energies of the Cu(His)(Gln) conformers is confirmed by benchmarking against the corresponding energies obtained by the domain-based local pair natural orbital coupled-cluster method with singles, doubles, and perturbative triples [DLPNO-CCSD(T)]. Several cis- and trans-Cu(His)(Gln) conformers with His in the histaminate-like and glycine-like modes have low Gibbs free energies, and the greatest estimated metal-binding affinities. The DFT-calculated magnetic parameters of the low-energy conformers reproduce best the experimental electron paramagnetic resonance parameters measured in aqueous solutions for trans- and cis-Cu(Gln)2 conformers having two oxygen atoms (either from Gln or water molecules) at the apical positions, and Cu(His)(Gln) conformers having His in the histaminate-like mode with an apically placed carboxylato oxygen atom. The predicted conformational flexibility of His‑copper(II)-amino acid compounds may be connected with their physiological abundance, and the role in copper(II) exchange reactions in blood plasma.

DFT analysis of hyperfine couplings in d and f metal complexes with tetrahydro borate ligands

Metal complexes with BH4- ligands show extravagant structural and dynamic properties, and possess many important and applicable qualities (potent reducing agents and catalysts, materials for hydrogen storage). Electron paramagnetic resonance (EPR) is very important for the characterization of complex compounds, the determination of their electronic configuration and geometry. Also, Density Functional Theory (DFT) can predict EPR parameters and explain them more profoundly. Hence, in this paper hyperfine coupling constants of d and f metal complexes with BH4- ligands have been determined by DFT calculations, and analyzed in detail. Of particular importance is the analysis and prediction of hyperfine coupling constants for lanthanide complexes with BH4- ligands, given that there is not much data in the literature. Calculations predicted that proton hyperfine coupling constants are very small in the case of complexes of f elements, and are present only due to weak polarization. The increase of covalence and the number of unpaired electrons does not significantly affect the change of constants of BH4- ligands, but only of protons that are bound by σ bonds.

Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles.

Nitrogen is commonly implanted in silicon to suppress the diffusion of self-interstitials and the formation of voids through the creation of nitrogen-vacancy complexes and nitrogen-nitrogen pairs. Yet, identifying a specific N-related defect via spectroscopic means has proven to be non-trivial. Activation energies obtained from deep-level transient spectroscopy are often assigned to a subset of possible defects that include non-equivalent atomic structures, such as the substitutional nitrogen and the nitrogen-vacancy complex. Paramagnetic N-related defects were the object of several electron paramagnetic spectroscopy investigations which assigned the so-called SL5 signal to the presence of substitutional nitrogen (NSi). Nevertheless, its behaviour at finite temperatures has been imprecisely linked to the metastability of the NSi center. In this work, we build upon the robust identification of the SL5 signature and we establish a theoretical picture of the substitutional nitrogen. Through an understanding of its symmetry-breaking mechanism, we provide a model of its fundamental physical properties (e.g., its energy landscape) based on ab initio calculations. Moreover by including more refined density functional theory-based approaches, we calculate EPR parameters (↔g and ↔A tensors), elucidating the debate on the metastability of NSi. Finally, by computing thermodynamic charge transition levels within the GW method, we present reference values for the donor and acceptor levels of NSi.

Physical structure of constitutional isomers influences antiproliferation activity of thiosemicarbazone-alkylthiocarbamate copper complexes

A series of hybrid thiosemicarbazone-alkylthiocarbamate copper complexes with similar electronic environments but distinct physical structures have been prepared, characterized, and evaluated for antiproliferation activity. The complexes include the constitutional isomers (1-phenylpropane-1-imine-(O-ethylthiocarbamato)-2-one-(N-methylthiosemicarbazonato))copper(II) (CuL1) and (1-phenylpropane-1-one-(N-methylthiosemicarbazonato)-2-imine-(O-ethylthiocarbamato))copper(II) (CuL2) along with (1-propane-1-imine-(O-ethylthiocarbamato)-2-one-(N-methylthiosemicarbazonato))copper(II) (CuL3). Complexes CuL1 and CuL2 differ in the positions of the pendent thiosemicarbazone (TSC) and alkylthiocarbamate (ATC) moieties on the 1-phenylpropane backbone. Complex CuL3 employs a propane backbone with the TSC in the 2-position as in CuL1. The isomer pair CuL1 and CuL2 have equivalent electronic environments with indistinguishable CuII/I potentials (E1/2 = -0.86 V vs. ferrocenium/ferrocene) and electron paramagnetic resonance (EPR) spectra (g∥ = 2.26, g⊥ = 2.08). The electronic structure of CuL3 has a similar E1/2 of -0.84 V and identical EPR parameters to CuL1, 2. Single crystal X-ray diffraction studies confirm a consistent donor environment with no substantial variation in the CuN or CuS bond distances and angles between the complexes. The antiproliferation activities of the CuL1–3 were evaluated against the lung adenocarcinoma cell line (A549) and nonmalignant lung fibroblast cell line (IMR-90) using the MTT assay. CuL1 had the highest A549 activity (A549EC50 = 0.065 μM) and selectivity (IMR-90EC50/A549EC50 = 20). The constitutional isomer CuL2 displayed decreased A549 activity (0.18 μM) and selectivity (10.6). The complex CuL3 displayed activity (0.009 μM) similar to CuL1 but with a lack of selectivity (1.0). Cellular copper loading determined by ICP-MS was consistent with the activity and selectivity trends. The complexes CuL1–3 did not induce reactive oxygen species (ROS) generation.

A comparative study on the local structures of the V4+ and Cu2+ centers in WO3

Abstract The local structures and electron paramagnetic resonance (EPR) parameters (the g factors g i and the hyperfine structure constants A i , with i = x, y, z) of the V4+ and Cu2+ centers in WO3 were theoretically investigated based on the perturbation formulas of the EPR parameters for 3d1 and 3d9 ions under rhombically compressed and elongated octahedra, respectively. In these formulas, the adopted crystal-field parameters (CFPs) are obtained from the superposition model which enables connection of the CFPs and hence the EPR parameters to the rhombic distortion. Based on the calculations, the impurity-ligand distances of the studied [VO6]8− (or [CuO6]10−) cluster are found to suffer the axial compression (or elongation) δz of about 0.098 Å (or 0.132 Å) along the z-axis, and the additional planar bond length variation δr (≈0.052 or 0.047 Å) along x- and y-axis, respectively, due to the Jahn–Teller (JT) effect.

EPR parameters and spectrum of the solid-state L-α-alanine: cluster or periodic, static or dynamic

L-α-alanine (LαA) is a non-essential α-amino acid in the human body. Free radicals formations in LαA induced by solid-state radiation have been the subject of investigations by electron paramagnetic resonance (EPR) spectroscopy. The Density Functional Theory (DFT) formalism has been used to calculate the EPR parameters of the radiation-induced radicals in the solid-state LαA in this article. Here, the effects of various factors such as the kind of hydrogen bonding (short and long-range) and the temperature have considered to calculate the EPR parameters. An atomic static cluster model has been used to evaluate the short-range hydrogen bonding effects, and Molecular Dynamic (MD) cluster model has been used simultaneously to study the influence of the short-range hydrogen bonding and temperature. A static periodic technique has been used to consider hydrogen bonds (short and long-range) effect. Finally, the MD periodic calculations have been used simultaneously to study the influence of the hydrogen bonds and temperature. These MD periodic calculations are more consistent with experiments than static periodic calculations and clusters. The EPR spectrums of LαA powder and crystal have been simulated and compared with the experimental EPR spectrums. The results show that they are in good agreement with the experimental results.

Investigation of alanine dosimeter for output measurement in radiotherapy: Results from multicenter in Thailand

Background: Alanine dosimeters are generally used in high-dose industrial applications (kGy). Later, research into employing alanine as a dosimeter in radiotherapy (1-20 Gy) has increased, since alanine may be an alternative transfer dosimeter for quality control, postal audit, and intercomparison between laboratories. However, several factors such as the dosimeter’s characteristic should be investigated while utilizing alanine in radiotherapy. In addition, the optimal electron paramagnetic resonance (EPR) reader should be configured to match the absorbed dose range. Objectives: This study aims to optimize the EPR setting parameters, study the characteristics of alanine dosimeters, and estimate the uncertainty of the 6MV-FFF linear accelerator in a dose ranging from 1 to 20 Gy. The output measurements from different facilities were also investigated. Materials and methods: The alanine dosimeters were irradiated with a 6MV-FFF beam using linear accelerator, Varian TrueBeam (Varian Medical Systems, Inc, CA, USA), 100 cm SSD, with a field size of 10x10 cm2 at 1 to 30 Gy. The EPR operation parameter has been optimized for these dose ranges. The characteristics of alanine dosimeters were then investigated, along with the estimation of uncertainty in using alanine. Finally, the alanine dosimeter proficiency was validated using 9 distinct linear accelerator machines. Results: The EPR parameters were found to be optimized at 1.589 mW of MP, 7.018 G of MA, and 40.96 ms of TC. The expanded uncertainty (k=2) was reported at 2.68% in the 1-20 Gy dose range. The alanine dosimeters’ characteristics were found to have good uniformity and reproducibility, low fading, and angle-and dose-independence. Although the investigation was performed in 9 different linear accelerator machines, the difference of delivered dose output was measured and reported with difference percentages within ±1%. Conclusion: This study reports the feasibility of using alanine dosimeters in radiotherapy. The important EPR parameter setting, and alanine dosimetry characteristics were investigated, whose results suggest that alanine can be used at a dose range of 1-30 Gy. This especially benefits the SRS treatment which uses a high dose per fraction, and this dosimeter can be an alternative transfer dosimeter. Nonetheless, various factors should be explored using an appropriate phantom prior to clinical application.

Influence of the ligand-field on EPR parameters of cis- and trans-isomers in MoV systems relevant to molybdenum enzymes: Experimental and density functional theory study

The electron paramagnetic resonance (EPR) investigation of mononuclear cis- and trans-(L1O)MoOCl2 complexes [L1OH = bis(3,5-dimethylpyrazolyl)-3-tert-butyl-2-hydroxy-5-methylphenyl)methane] reveals a significant difference in their spin Hamiltonian parameters which reflect different equatorial and axial ligand fields created by the heteroscorpionate donor atoms. Density functional theory (DFT) was used to calculate the values of principal components and relative orientations of the g and A tensors, and the molecular framework in four pairs of isomeric mononuclear oxo‑molybdenum(V) complexes (cis- and trans-(L1O)MoOCl2, cis,cis- and cis,trans-(L-N2S2)MoOCl [L-N2S2H2 = N,N′-dimethyl-N,N′-bis(mercaptophenyl)ethylenediamine], cis,cis- and cis,trans-(L-N2S2)MoO(SCN), and cis- and trans-[(dt)2MoO(OMe)]2− [dtH2 = 2,3-dimercapto-2-butene]). Scalar relativistic DFT calculations were conducted using three different exchange-correlation functionals. It was found that the use of hybrid exchange-correlation functional with 25% of the Hartree-Fock exchange leads to the best quantitative agreement between theory and experiment. A simplified ligand-field approach was used to analyze the influence of the ligand fields in all cis- and trans-isomers on energies and contributions of molybdenum d-orbital manifold to g and A tensors and relative orientations. Specifically, contributions that originated from the spin-orbit coupling of the dxz, dyz, and dx2-y2 orbitals into the ground state have been discussed. The new findings are discussed in the context of the experimental data of mononuclear molybdoenzyme, DMSO reductase.

Comparative 6+studies of environmentally persistent free radicals on nano-sized coal dusts

Coal dust is the major hazardous pollutant in the coal mining environment. Recently environmentally persistent free radicals (EPFRs) were identified as one of the key characteristics which could impart toxicity to the particulates released into the environment. The present study used Electron Paramagnetic Resonance (EPR) spectroscopy to analyze the characteristics of EPFRs present in different types of nano-size coal dust. Further, it analyzed the stability of the free radicals in the respirable nano-size coal dust and compared their characteristics in terms of EPR parameters (spin counts and g-values). It was found that free radicals in coal are remarkably stable (can remain intact for several months). Also, Most of the EPFRs in the coal dust particles are either oxygenated carbon centered or a mixture of carbon and oxygen-centered free radicals. EPFRs concentration in the coal dust was found to be proportional to the carbon content of coal. The characteristic g-values were found to be inversely related to the carbon content of coal dust. The spin concentrations in the lignite coal dust were between 3.819 and 7.089 μmol/g, whereas the g-values ranged from 2.00352 to 2.00363. The spin concentrations in the bituminous coal dust were between 11.614 and 25.562 μmol/g, whereas the g-values ranged from 2.00295 to 2.00319. The characteristics of EPFRs present in coal dust identified by this study are similar to the EPFRs, which were found in other environmental pollutants such as combustion-generated particulates, PM2.5, indoor dust, wildfires, biochar, haze etc., in some of the previous studies. Considering the toxicity analysis of environmental particulates containing EPFRs similar to those identified in the present study, it can be confidently hypothesized that the EPFRs in the coal dust might play a major role in modulating the coal dust toxicity. Hence, it is recommended that future studies should analyze the role of EPFR-loaded coal dust in mediating the inhalation toxicity of coal dust.

Unveiling the Mechanism of Photodamage to Sphingolipid Molecules via Laser Flash Photolysis and EPR.

Sphingolipids are involved in the maintenance of the skin barrier function and regulate cellular processes of keratinocytes. The work reported here is designed to uncover details of the mechanism of damage to such lipids by UV radiation. Our approach employs laser flash photolysis and electron paramagnetic resonance (EPR) spectrometry to explore the mechanism of the decay reactions, and to determine the associated kinetic parameters. To interpret our experiments, we computed both excitation energies and EPR parameters of radicals formed during photolysis. Employing the spin-trap EPR method confirmed the formation of both carbon- and nitrogen-centered radicals. Thus, we can conclude that the photodecomposition of sphingolipids and their analogues proceeds by Norrish type I reactions with the formation of both nitrogen-centered and alkyl radicals.

Electron paramagnetic resonance study of gamma-irradiated soduxin single crystal

Single crystals of soduxin were 60Co-gamma irradiated at room temperature. The irradiated single crystals were studied at 120 K using Electron Paramagnetic Resonance (EPR) spectroscopy. The investigation of EPR spectra of irradiated single crystals of soduxin showed the presence of two soduxin anion radicals. The g values of the radiation damage centers observed in soduxin single crystal and the hyperfine structure constants of the free electron with nearby protons were obtained. Highlights Soduxin single crystal was irradiated with gamma rays. Paramagnetic centers in soduxin single crystal were investigated. Two carbon-centered radicals with the same structure were detected. EPR parameters changed anisotropically.

Arylene Diimide Derivatives as Anolyte Materials with Two-Electron Storage for Ultrastable Neutral Aqueous Organic Redox Flow Batteries

Arylene Diimide Derivatives as Anolyte Materials with Two-Electron Storage for Ultrastable Neutral Aqueous Organic Redox Flow Batteries

Synthesis and structural of Fe3O4 magnetic nanoparticles and its effect on the structural optical, and magnetic properties of novel Poly(methyl methacrylate)/ Polyaniline composite for electromagnetic and optical applications

Poly (methyl methacrylate)/polyaniline/Fe3O4 nanocomposites were prepared by using casting technique. The nanocomposites films were characterized by various measurements. The XRD analysis shows that there is a complex relation between the Fe3O4 nanoparticles and the PMMA/PANI matrix. Moreover, According to XRD analysis, increasing the concentration of Fe3O4 nanoparticles inside the matrix of PMMA/PANI reduces the crystallinity of polymer films. The optical band gap reduces as the quantity of Fe3O4 nanoparticles in the PMMA/PANI matrix increases. The TEM analysis confirmed the produced nanoparticles appear to have a shape that is almost spherical. The UV–visible spectrophotometer's absorbance spectra were used to evaluate optical characteristics. When Fe3O4 nanoparticles are incorporated into the polymer matrix, the optical bandgap is reduced. Additionally, the electrical conductivity and dielectric characteristics of nanocomposites films were investigated. With an increase in nanoparticles' content, the dielectric characteristics, ac conductivity, and dielectric of the nanocomposites all dramatically increased. The blend's maximum AC conductivity is 4.77 10−8 Sm−1, after adding more Fe3O4, it increased to 8.07 10−6 Sm−1. The spin configurations of Fe3O4-filled PMMA/PANI are distinct, according to electron spin resonance (ESR) analysis. ESR parameters' filling level dependence was examined. According to the vibrating sample magnetometer (VSM) results, the produced nanocomposites have a ferromagnetic activity. Additionally, VSM analysis shows that increasing the concentration of nanoparticles increases magnetic characteristics such as saturation magnetization, coercivity, and squareness of the nanocomposites. The reported enhancements in optical, ac conductivity and magnetic characteristics support the inclusion of these nanocomposite films in magneto-electronic devices.

Investigations on the role of doped 3d transition ions in Li2B4O7 glasses: Local structures, spectroscopic properties and optical basicities

Glasses with doped transition metal ions (TMs) have shown specific spectroscopic properties, but the micro-mechanism is hard to be obtained due to the amorphous structure. Based on the high order perturbation formulae of electron paramagnetic resonance (EPR) parameters, the local environment of 3d ions (V4+, Cr3+, Mn2+ and Cu2+) in Li2B4O7 glasses is studied to explain the experimental EPR spectra. The spectroscopic properties of Li2B4O7 glasses are closely correlated with the doped 3d ions, which can be reasonably predicted from the transition bands of divided energy orbitals. The crucial optical basicities of Li2B4O7 glasses doped with different TMs are also investigated, which are consistent with the above calculation results with respect to the local environment. The results show that TMs doping can be an effective way to modify the intrinsic properties of glasses.