The interactions of 4-aminosalicylic acid （4-ASA） and surfactants in aqueous solutions were investigated by using UV-Vis spectra and steady-state fluorescence spectroscopy.The results showed that the strongest peak ...The interactions of 4-aminosalicylic acid （4-ASA） and surfactants in aqueous solutions were investigated by using UV-Vis spectra and steady-state fluorescence spectroscopy.The results showed that the strongest peak at UV-vis spectra of 4-ASA aqueous solution in the presence of cationic surfactant and cetyltrimethyl ammonium bromide （CTAB） appeared at 206 nm and took a red shift from 206 nm to 221 nm with the increase of 4-ASA concentrations from 0.8×10-5 to 4.4×10-4 mol/L.Similarly,the strongest peak at UV-vis spectra of 4-ASA aqueous solution in the presence of nonionic surfactant and polyvinylpyrrolidone （PVP） appeared at 206 nm and took a red shift from 206 nm to 219 nm with the increase of 4-ASA concentrations from 0.8×10-5 to 4.4×10-4 mol/L.However,the similar phenomena did not appeared in the presence of anion surfactant,sodium dodecyl sulfate （SDS）,the UV-vis spectra of 4-ASA aqueous solution remained the same peak position and the peak value increased with the 4-ASA concentration increase.The results could be attributed to the electrostatic attraction between 4-ASA and CTAB or PVP,as well as the electrostatic repulsion between 4-ASA and SDS.Furthermore,the value of critical micelle concentration （CMC） of surfactants in the presence of 4-ASA was determined with Fluorescence method.The first and second CMC of CTAB was 1.2×10-4 M and 2.4×10-4 M,respectively.The first and second CMC of PVP was 1.2×10-4 M and 2.8×10-4 M.SDS realized the multiple micellizations to form multiple CMC.展开更多
In the present work, both experimental and theoretical studies have been performed on the molecular structure and infrared spectra of 1,8-dihydroxyanthraquinone （1,8- DHAQ）. The FT-IR spectra （400--4000 cm1） of 1,...In the present work, both experimental and theoretical studies have been performed on the molecular structure and infrared spectra of 1,8-dihydroxyanthraquinone （1,8- DHAQ）. The FT-IR spectra （400--4000 cm1） of 1,8-DHAQ were recorded, while density functional B3LYP calculations were employed in conjunction with the 6-31G（d） and 6-311G（d,p） basis sets to investigate the corresponding geometrical structure and infrared spectroscopic properties. Besides, the detailed interpretations of fundamental vibrations were performed on the basis of the experimental results and potential energy distribution （PED） of the vibrational modes. Optimized structure of the title compound was interpreted and compared with the earlier reported experimental values, which yielded good agreement. The measured and calculated harmonic vibrational wavenumbers were compared with each other, and they were found to be in good accordance. Furthermore, UV-vis spectra of the compound were recorded in the region of 215-500 nm, and it was found that the five intense electronic transitions predicted by the EOM-B3LYP/6-31G（d） method were largely consistent with the measured experimental data in the ethanol solution. Moreover, the calculated HOMO and LUMO energies show charge transfer within the molecule.展开更多
Low-dimensional quantum spin systems with the Cu2+ central ion are still in the focus of experimental and theoretical research. Here is reported on growth of mm-sized single-crystals of the low-dimensional S = 1/2 spi...Low-dimensional quantum spin systems with the Cu2+ central ion are still in the focus of experimental and theoretical research. Here is reported on growth of mm-sized single-crystals of the low-dimensional S = 1/2 spin compound Cu6(Ge,Si)6O18·6H2O by a diffusion technique in aqueous solution. A route to form Si-rich crystals down to possible dioptase, the pure silicate, is discussed. Motivated by previously reported incorrect assignments of UV-VIS spectra, the assignment of dd excitations from such spectra of the hexahydrate and the fully dehydrated compound is proposed in comparison to dioptase and selected Cu(II) oxo-compounds using bond strength considerations. Non-doped cuprates as layer compounds show higher excitation energies than the title compound. However, when the antiferromagnetic interaction energy as Jz·ln(2) is taken into account for cuprates, a single linear relationship between the Dqe excitation energy and equatorial Cu(II)-O bond strength is confirmed for all compounds. A linear representation is also confirmed between 2A1g energies and a function of axial and equatorial Cu-O bond distances if auxiliary axial bonds are used for four-coordinated compounds. The quotient Dt/Ds of experimental orbital energies deviating from the general trend to smaller values indicates the existence of H2O respectively Cl−axial ligands in comparison to oxo-ligands, whereas larger Dt/Dqe values indicate missing axial bonds. The quotient of the excitation energy 2A1g by 2·2Eg-2B2g allows checking for correctness of the assignment and to distinguish between axial oxo-ligands and others like H2O or Cl−.展开更多
Optimizing sewage collection is important for water pollution control and wastewater treatment plants quality and efficiency improvement.Currently,the urban drainage pipeline network is upgrading to improve its classi...Optimizing sewage collection is important for water pollution control and wastewater treatment plants quality and efficiency improvement.Currently,the urban drainage pipeline network is upgrading to improve its classification and collection ability.However,there is a lack of efficient online monitoring and identification technology.UV-visible absorption spectrum probe is considered as a potential monitoring method due to its small size,reagent-free and fast detection.Because the performance parameters of probe like optic resolution,dynamic interval and signal-to-noise ratio are weak and high turbidity of sewage raises the noise level,it is necessary to extract shape features from the turbidity disturbed drainage spectrum for classification purposes.In this study,drainage network samples were online collected and tested,and four types were labeled according to sample sites and environment situation.Derivative spectrum were adopted to amplify the shape features,while convolutional neural network algorithm was established to conduct nonlinear spectrum classification.Influence of input and network structure on classification accuracy was compared.Original spectrum,first-order derivative spectrum and a combination of both were set to be three different inputs.Artificial neural network with or without convolutional layer were set be two different network structures.The results revealed a convolutional neural network combined with inputs of first and zero-order derivatives was proposed to have the best classification effect on domestic sewage,mixed rainwater,rainwater and industrial sewage.The recognition rate of industrial wastewater was 100%,and the recognition rate of domestic sewage and rainwater mixing system were over 90%.展开更多
Rare earth sulfides were systematically synthesized via the sulfurization of their commercial oxide powders using CS2 gas to shorten sulfurization time, and their UV-vis absorption spectra were investigated. The appro...Rare earth sulfides were systematically synthesized via the sulfurization of their commercial oxide powders using CS2 gas to shorten sulfurization time, and their UV-vis absorption spectra were investigated. The appropriate sulfurization conditions were studied. For the rare earth sulfides with the same crystal structure, the sulfurization temperature showed increasing tendency with the decrease of rare earth element atomic radii. The UV-vis absorption spectra of rare earth sulfides did not depend on the crystal structure of rare earth sulfides, but on the 4f electronic structure of rare earth element. The data showed that the optical band gaps of rare earth sulfides were irregular, and the values ranged from 1.65 to 3.75 eV.展开更多
A new coordination polymer [Cu2(OH)(nbta)(tib)(H2 O)2]n(1, H3 nbta = 5-nitro-1,2,3-benzenetricarboxylic acid, tib = 1-(4 H-1,2,4-triazol-4-yl)-4-(imidazol-1-yl)benzene) constructed from dimeric Cu(Ⅱ) units has been s...A new coordination polymer [Cu2(OH)(nbta)(tib)(H2 O)2]n(1, H3 nbta = 5-nitro-1,2,3-benzenetricarboxylic acid, tib = 1-(4 H-1,2,4-triazol-4-yl)-4-(imidazol-1-yl)benzene) constructed from dimeric Cu(Ⅱ) units has been synthesized under hydrothermal conditions and structurally characterized by single-crystal X-ray diffraction analysis. The compound crystallizes in monoclinic system, space group I2/c, with a = 17.8474(9), b = 11.7588(6), c = 21.9221(11) ?, β = 104.419(5)°, V = 4455.7(4) ?3 and Z = 8. Compound 1 is a three-dimensional structure constructed from dimeric Cu(Ⅱ) units and presents a 2-nodal(3,5)-connected net. Moreover, the thermal stability and solid UV-Vis absorption spectra have been investigated.展开更多
In this paper,a new Pd-based complex that contains A^-heterocyclic carbene(NHC)and triphenylphosphine(PPh?)ligands was synthesized.The c/5-(NHC)PdBr2(PPh3)complex has been prepared by the substitution of 3?chloropyrid...In this paper,a new Pd-based complex that contains A^-heterocyclic carbene(NHC)and triphenylphosphine(PPh?)ligands was synthesized.The c/5-(NHC)PdBr2(PPh3)complex has been prepared by the substitution of 3?chloropyridine ligand in(NHC)PdBr2(3-chloropyridine)complex with triphenylphosphine.This complex has been characterized by using 1^H NMR,^31P{^1H}NMR,^13C{^1H}NMR,FTIR,UV-Vis spectroscopy and elemental analysis techniques.The molecular and crystal structures of the cz5-(NHC)PdBr2(PPh3)complex were determined by singlecrystal X-ray diffraction method.展开更多
Systematic studies on eight isomers of C70O were performed by means of INDO methods It has been indicated that the O atom is mainly added to the C1-C2 or C3-C3 bond and an epoxide feature with C1 symmetry is formed.Ba...Systematic studies on eight isomers of C70O were performed by means of INDO methods It has been indicated that the O atom is mainly added to the C1-C2 or C3-C3 bond and an epoxide feature with C1 symmetry is formed.Based on the optimized geometries,the UV-Vis spectra were calculated.It has been found that the main peaks of C70O resemble those of C70 and the characteristic absorptions beyond 460 nm are produced,which is m agree ment with the experimental results.Theoretical assignments about the absorptions were carried out and the reason for the red-shift of the absorptions was discussed.C70O is probably composed of four isomers according to the calculated results.展开更多
Recently,an article on ^(1)H solid-state NMR spectra was published,in which the authors proposed a deep learning approach to infer the pure isotropic proton NMR spectra obtained at an infinite magic angle spinning(MAS...Recently,an article on ^(1)H solid-state NMR spectra was published,in which the authors proposed a deep learning approach to infer the pure isotropic proton NMR spectra obtained at an infinite magic angle spinning(MAS)rate.This approach even allowed to obtain,by far,the best resolved ^(1)H spectra of molecular solids[1](https://doi.org/10.1002/anie.202216607).Deep learning based artificial intelligence is developing rapidly,and its application is deepening.Currently,there are many applications of deep learning in the field of magnetic resonance,such as the reconstruction of the under-sampled multidimensional spectra[2-4],the deconvolution of two-dimensional NMR spectra[5]and noise suppression and weak peak retrial[6],etc.展开更多
We delve into the phenomenon of high-order harmonic generation within a helium atom under the influence of a plasmon-assisted shaping pulse.Our findings reveal an intriguing manipulation of the frequency peak position...We delve into the phenomenon of high-order harmonic generation within a helium atom under the influence of a plasmon-assisted shaping pulse.Our findings reveal an intriguing manipulation of the frequency peak position in the harmonic emission by adjusting the absolute phase parameter within the frequency domain of the shaping pulse.This phenomenon holds potential significance for experimental setups necessitating precisely tuned single harmonics.Notably,we observe a modulated shift in the created harmonic photon energy,spanning an impressive range of 1.2 eV.This frequency peak shift is rooted in the asymmetry exhibited by the rising and falling edges of the laser pulse,directly influencing the position of the peak frequency emission.Our study quantifies the dependence of this tuning range and the asymmetry of the laser pulse,offering valuable insights into the underlying mechanisms driving this phenomenon.Furthermore,our investigation uncovers the emergence of semi-integer order harmonics as the phase parameter is altered.We attribute this discovery to the intricate interference between harmonics generated by the primary and secondary return cores.This observation introduces an innovative approach for generating semi-integer order harmonics,thus expanding our understanding of high-order harmonic generation.Ultimately,our work contributes to the broader comprehension of complex phenomena in laser-matter interactions and provides a foundation for harnessing these effects in various applications,particularly those involving precise spectral control and the generation of unique harmonic patterns.展开更多
Manganese-based perovskite is popular for research on ferromagnetic materials,and its spectroscopic studies are essential for understanding its electronic structure,dielectric,electrical,and magnetic properties.In thi...Manganese-based perovskite is popular for research on ferromagnetic materials,and its spectroscopic studies are essential for understanding its electronic structure,dielectric,electrical,and magnetic properties.In this paper,the M-edge spectra of La ions and the M-edge,L-edge,and K-edge spectra of Mn ions in LaMnO3 are calculated by considering both the free-ion multiplet calculation and the crystal field effects.We analyze spectral shapes,identify peak origins,and estimate the oxidation states of La and Mn ions in LaMnO3 theoretically.It is concluded that La ions in LaMnO3 predominantly exist in the trivalent state,while Mn ions exist primarily in the trivalent state with a minor presence of tetravalent ions.Furthermore,the calculated spectra are in better conformity with the experimental spectra when the proportion of Mn3+is 90%and Mn4+is 10%.This article enhances our comprehension of the oxidation states of La and Mn within the crystal and also provides a valuable guidance for spectroscopic investigations of other manganates.展开更多
基金Funded by the Foundation of Key Laboratory of Cellulose and Lignocellulosics Chemistry,Guangzhou Institute of Chemistry,Chinese Academy of Sciences (No.LCLC-2010-08)
文摘The interactions of 4-aminosalicylic acid （4-ASA） and surfactants in aqueous solutions were investigated by using UV-Vis spectra and steady-state fluorescence spectroscopy.The results showed that the strongest peak at UV-vis spectra of 4-ASA aqueous solution in the presence of cationic surfactant and cetyltrimethyl ammonium bromide （CTAB） appeared at 206 nm and took a red shift from 206 nm to 221 nm with the increase of 4-ASA concentrations from 0.8×10-5 to 4.4×10-4 mol/L.Similarly,the strongest peak at UV-vis spectra of 4-ASA aqueous solution in the presence of nonionic surfactant and polyvinylpyrrolidone （PVP） appeared at 206 nm and took a red shift from 206 nm to 219 nm with the increase of 4-ASA concentrations from 0.8×10-5 to 4.4×10-4 mol/L.However,the similar phenomena did not appeared in the presence of anion surfactant,sodium dodecyl sulfate （SDS）,the UV-vis spectra of 4-ASA aqueous solution remained the same peak position and the peak value increased with the 4-ASA concentration increase.The results could be attributed to the electrostatic attraction between 4-ASA and CTAB or PVP,as well as the electrostatic repulsion between 4-ASA and SDS.Furthermore,the value of critical micelle concentration （CMC） of surfactants in the presence of 4-ASA was determined with Fluorescence method.The first and second CMC of CTAB was 1.2×10-4 M and 2.4×10-4 M,respectively.The first and second CMC of PVP was 1.2×10-4 M and 2.8×10-4 M.SDS realized the multiple micellizations to form multiple CMC.
文摘In the present work, both experimental and theoretical studies have been performed on the molecular structure and infrared spectra of 1,8-dihydroxyanthraquinone （1,8- DHAQ）. The FT-IR spectra （400--4000 cm1） of 1,8-DHAQ were recorded, while density functional B3LYP calculations were employed in conjunction with the 6-31G（d） and 6-311G（d,p） basis sets to investigate the corresponding geometrical structure and infrared spectroscopic properties. Besides, the detailed interpretations of fundamental vibrations were performed on the basis of the experimental results and potential energy distribution （PED） of the vibrational modes. Optimized structure of the title compound was interpreted and compared with the earlier reported experimental values, which yielded good agreement. The measured and calculated harmonic vibrational wavenumbers were compared with each other, and they were found to be in good accordance. Furthermore, UV-vis spectra of the compound were recorded in the region of 215-500 nm, and it was found that the five intense electronic transitions predicted by the EOM-B3LYP/6-31G（d） method were largely consistent with the measured experimental data in the ethanol solution. Moreover, the calculated HOMO and LUMO energies show charge transfer within the molecule.
文摘Low-dimensional quantum spin systems with the Cu2+ central ion are still in the focus of experimental and theoretical research. Here is reported on growth of mm-sized single-crystals of the low-dimensional S = 1/2 spin compound Cu6(Ge,Si)6O18·6H2O by a diffusion technique in aqueous solution. A route to form Si-rich crystals down to possible dioptase, the pure silicate, is discussed. Motivated by previously reported incorrect assignments of UV-VIS spectra, the assignment of dd excitations from such spectra of the hexahydrate and the fully dehydrated compound is proposed in comparison to dioptase and selected Cu(II) oxo-compounds using bond strength considerations. Non-doped cuprates as layer compounds show higher excitation energies than the title compound. However, when the antiferromagnetic interaction energy as Jz·ln(2) is taken into account for cuprates, a single linear relationship between the Dqe excitation energy and equatorial Cu(II)-O bond strength is confirmed for all compounds. A linear representation is also confirmed between 2A1g energies and a function of axial and equatorial Cu-O bond distances if auxiliary axial bonds are used for four-coordinated compounds. The quotient Dt/Ds of experimental orbital energies deviating from the general trend to smaller values indicates the existence of H2O respectively Cl−axial ligands in comparison to oxo-ligands, whereas larger Dt/Dqe values indicate missing axial bonds. The quotient of the excitation energy 2A1g by 2·2Eg-2B2g allows checking for correctness of the assignment and to distinguish between axial oxo-ligands and others like H2O or Cl−.
基金supported by the National Key R&D Program of China(No.2019YFD1100505)the program of China Scholarship Council(No.201806210101).
文摘Optimizing sewage collection is important for water pollution control and wastewater treatment plants quality and efficiency improvement.Currently,the urban drainage pipeline network is upgrading to improve its classification and collection ability.However,there is a lack of efficient online monitoring and identification technology.UV-visible absorption spectrum probe is considered as a potential monitoring method due to its small size,reagent-free and fast detection.Because the performance parameters of probe like optic resolution,dynamic interval and signal-to-noise ratio are weak and high turbidity of sewage raises the noise level,it is necessary to extract shape features from the turbidity disturbed drainage spectrum for classification purposes.In this study,drainage network samples were online collected and tested,and four types were labeled according to sample sites and environment situation.Derivative spectrum were adopted to amplify the shape features,while convolutional neural network algorithm was established to conduct nonlinear spectrum classification.Influence of input and network structure on classification accuracy was compared.Original spectrum,first-order derivative spectrum and a combination of both were set to be three different inputs.Artificial neural network with or without convolutional layer were set be two different network structures.The results revealed a convolutional neural network combined with inputs of first and zero-order derivatives was proposed to have the best classification effect on domestic sewage,mixed rainwater,rainwater and industrial sewage.The recognition rate of industrial wastewater was 100%,and the recognition rate of domestic sewage and rainwater mixing system were over 90%.
基金supported by the National Natural Science Foundation of China (20501023)the Natural Science Foundation of Guangdong for Doctorial Training Base (5300527)
文摘Rare earth sulfides were systematically synthesized via the sulfurization of their commercial oxide powders using CS2 gas to shorten sulfurization time, and their UV-vis absorption spectra were investigated. The appropriate sulfurization conditions were studied. For the rare earth sulfides with the same crystal structure, the sulfurization temperature showed increasing tendency with the decrease of rare earth element atomic radii. The UV-vis absorption spectra of rare earth sulfides did not depend on the crystal structure of rare earth sulfides, but on the 4f electronic structure of rare earth element. The data showed that the optical band gaps of rare earth sulfides were irregular, and the values ranged from 1.65 to 3.75 eV.
基金supported by the National Natural Science Foundation of China(21401097)
文摘A new coordination polymer [Cu2(OH)(nbta)(tib)(H2 O)2]n(1, H3 nbta = 5-nitro-1,2,3-benzenetricarboxylic acid, tib = 1-(4 H-1,2,4-triazol-4-yl)-4-(imidazol-1-yl)benzene) constructed from dimeric Cu(Ⅱ) units has been synthesized under hydrothermal conditions and structurally characterized by single-crystal X-ray diffraction analysis. The compound crystallizes in monoclinic system, space group I2/c, with a = 17.8474(9), b = 11.7588(6), c = 21.9221(11) ?, β = 104.419(5)°, V = 4455.7(4) ?3 and Z = 8. Compound 1 is a three-dimensional structure constructed from dimeric Cu(Ⅱ) units and presents a 2-nodal(3,5)-connected net. Moreover, the thermal stability and solid UV-Vis absorption spectra have been investigated.
基金the Inonu University Scientific and Technology Center for the FT-IR,1H NMR,31P NMR,13C NMR,elemental analysis and UV-Vis spectroscopy of the complex,and the Dokuz Eylul University for the use of Oxford Rigaku Xcalibur Eos Diffractometer(purchased under University Research Grant No:2010.KB.FEN.13)
文摘In this paper,a new Pd-based complex that contains A^-heterocyclic carbene(NHC)and triphenylphosphine(PPh?)ligands was synthesized.The c/5-(NHC)PdBr2(PPh3)complex has been prepared by the substitution of 3?chloropyridine ligand in(NHC)PdBr2(3-chloropyridine)complex with triphenylphosphine.This complex has been characterized by using 1^H NMR,^31P{^1H}NMR,^13C{^1H}NMR,FTIR,UV-Vis spectroscopy and elemental analysis techniques.The molecular and crystal structures of the cz5-(NHC)PdBr2(PPh3)complex were determined by singlecrystal X-ray diffraction method.
基金supported by the National Natural Science Foundation of China
文摘Systematic studies on eight isomers of C70O were performed by means of INDO methods It has been indicated that the O atom is mainly added to the C1-C2 or C3-C3 bond and an epoxide feature with C1 symmetry is formed.Based on the optimized geometries,the UV-Vis spectra were calculated.It has been found that the main peaks of C70O resemble those of C70 and the characteristic absorptions beyond 460 nm are produced,which is m agree ment with the experimental results.Theoretical assignments about the absorptions were carried out and the reason for the red-shift of the absorptions was discussed.C70O is probably composed of four isomers according to the calculated results.
基金This work was partially supported by the National Natural Science Foundation of China(Grants 22174118 and 22374124).
文摘Recently,an article on ^(1)H solid-state NMR spectra was published,in which the authors proposed a deep learning approach to infer the pure isotropic proton NMR spectra obtained at an infinite magic angle spinning(MAS)rate.This approach even allowed to obtain,by far,the best resolved ^(1)H spectra of molecular solids[1](https://doi.org/10.1002/anie.202216607).Deep learning based artificial intelligence is developing rapidly,and its application is deepening.Currently,there are many applications of deep learning in the field of magnetic resonance,such as the reconstruction of the under-sampled multidimensional spectra[2-4],the deconvolution of two-dimensional NMR spectra[5]and noise suppression and weak peak retrial[6],etc.
基金This project was supported by the National Key Research and Development Program of China(Grant Nos.2022YFE134200 and 2019YFA0307700)the National Natural Science Foundation of China(Grant Nos.11604119,12104177,11904192,12074145,and 11704147)the Fundamental Research Funds for the Central Universities(Grant Nos.GK202207012 and QCYRCXM-2022-241).
文摘We delve into the phenomenon of high-order harmonic generation within a helium atom under the influence of a plasmon-assisted shaping pulse.Our findings reveal an intriguing manipulation of the frequency peak position in the harmonic emission by adjusting the absolute phase parameter within the frequency domain of the shaping pulse.This phenomenon holds potential significance for experimental setups necessitating precisely tuned single harmonics.Notably,we observe a modulated shift in the created harmonic photon energy,spanning an impressive range of 1.2 eV.This frequency peak shift is rooted in the asymmetry exhibited by the rising and falling edges of the laser pulse,directly influencing the position of the peak frequency emission.Our study quantifies the dependence of this tuning range and the asymmetry of the laser pulse,offering valuable insights into the underlying mechanisms driving this phenomenon.Furthermore,our investigation uncovers the emergence of semi-integer order harmonics as the phase parameter is altered.We attribute this discovery to the intricate interference between harmonics generated by the primary and secondary return cores.This observation introduces an innovative approach for generating semi-integer order harmonics,thus expanding our understanding of high-order harmonic generation.Ultimately,our work contributes to the broader comprehension of complex phenomena in laser-matter interactions and provides a foundation for harnessing these effects in various applications,particularly those involving precise spectral control and the generation of unique harmonic patterns.
基金Project supported by the National Natural Science Foundation of China(Grant No.11974253).
文摘Manganese-based perovskite is popular for research on ferromagnetic materials,and its spectroscopic studies are essential for understanding its electronic structure,dielectric,electrical,and magnetic properties.In this paper,the M-edge spectra of La ions and the M-edge,L-edge,and K-edge spectra of Mn ions in LaMnO3 are calculated by considering both the free-ion multiplet calculation and the crystal field effects.We analyze spectral shapes,identify peak origins,and estimate the oxidation states of La and Mn ions in LaMnO3 theoretically.It is concluded that La ions in LaMnO3 predominantly exist in the trivalent state,while Mn ions exist primarily in the trivalent state with a minor presence of tetravalent ions.Furthermore,the calculated spectra are in better conformity with the experimental spectra when the proportion of Mn3+is 90%and Mn4+is 10%.This article enhances our comprehension of the oxidation states of La and Mn within the crystal and also provides a valuable guidance for spectroscopic investigations of other manganates.
基金the National Natural Science Foundation of China(5117214451372153)+2 种基金Science Technology Foundation of shanghai(12410710300)Leading Academic Discipline Project of Shanghai Municipal Education Commission(J51503)the Program for Professor of Special Appointment(Eastern Scholar)at Shanghai Institutions of Higher Learning
