In order to efficiently explore and use woody biomass,six lignin fractions were isolated from dewaxed Caragana sinica via successive extraction with organic solvents and alkaline solutions.The lignin structures were c...In order to efficiently explore and use woody biomass,six lignin fractions were isolated from dewaxed Caragana sinica via successive extraction with organic solvents and alkaline solutions.The lignin structures were characterized by Fourier transform infrared spectroscopy(FT-IR) and 1D and 2D Nuclear Magnetic Resonance(NMR).FT-IR spectra revealed that the "core" of the lignin structure did not significantly change during the treatment under the conditions given.The results of 1H and 13C NMR demonstrated that the lignin fraction L2,isolated with 70% ethanol containing 1% NaOH,was mainly composed of β-O-4 ether bonds together with G and S units and trace p-hydroxyphenyl unit.Based on the 2D HSQC NMR spectrum,the ethanol organosolv lignin fraction L1,extracted with 70% ethanol,presents a predominance of β-O-4′ aryl ether linkages(61% of total side chains),and a low abundance of condensed carbon-carbon linked structures(such as ββ′,β-1′,and β-5′) and a lower S/G ratio.Furthermore,a small percentage(ca.9%) of the linkage side chain was found to be acylated at the γ-carbon.展开更多
The vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4 000~400and 4 000~400cm-1 respectively,for N-[4-[1-hydroxy-2-[(1-methyl ethyl)amino]ethyl]phenyl]methane sulfona...The vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4 000~400and 4 000~400cm-1 respectively,for N-[4-[1-hydroxy-2-[(1-methyl ethyl)amino]ethyl]phenyl]methane sulfonamide(HPAEPMS)molecule.Theoretical calculations were performed by ab initio Density Functional Theory(DFT)method using 6-31G(d,p)basis set.The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution(PED).The results of the calculations were applied to simulated spectra of the title compound,which show excellent agreement.展开更多
Herein,this article was focused on the synthesis and discussed the spectroscopic characterizations of four new scandium(Ⅲ)sulfa-drug complexes.The nomenclature and symbols of these drugs were sulfadimidine(sulp-1),su...Herein,this article was focused on the synthesis and discussed the spectroscopic characterizations of four new scandium(Ⅲ)sulfa-drug complexes.The nomenclature and symbols of these drugs were sulfadimidine(sulp-1),sulfanilamide(sulp-2),sulfamethoxazole(sulp-3)and sulfadiazine(sulp-4).The microanalytical and spectroscopic analyses which utilized in this study were micro-analyses,magnetic,FT-IR,UV-Vis techniques.The mid infrared spectra deduced that the four sulfa-drug chelates acts as a bidentate chelates with scandium(Ⅲ)ion via two nitrogen atoms of-NH2-Ar and-NH-SO2 groups.Also,the FTIR spectra of Sc3+complexes referred to the existed of new medium weak bands in the range of 500~400 cm^-1 due to stretching vibration bands ofν(M-N).The elemental analysis technique confirmed the 1∶2 stoichiometry between Sc3+ions and sulp ligand with molecular formula[Sc(sulp)2(Cl)2]·Cl.At room temperature,the results of magnetic measurements for the Sc(Ⅲ)complexes indicated that all of the synthesized complexes have a diamagnetic character with octahedral configuration.The electronic spectra of the free sulfa-drug ligands shows band at 275 and 310 nm which are intraligand charge transfer band.The electronic sbsorption spectra of the Sc3+complexes were recorded using DMSO solvent.The spectra of complexes display bands within 275~388 nm,which attributed toπ-π*,n-π*and charge-transfer M-LCT electronic transitions,which strongly favors the octahedral geometry around Sc(Ⅲ)metal ions.1HNMR spectra of complexes referred to the downfield proton shifts of the-NH2 and NHSO2 groups,which supported the place of coordination.The half maximal inhibitory concentration(IC50)of the ScⅢcomplexes was assessed against the human hepato cellular carcinoma(HepG-2)tumor cell line.展开更多
Tsavorite green colored by Cr3+/V3+ has been traditionally found and mined in Tanzania, Kenya and Madagascar in the Neoproterozoic Mozambique metamorphic belt (NMMB), and recently be found in Sanjiang, Litang, Sichuan...Tsavorite green colored by Cr3+/V3+ has been traditionally found and mined in Tanzania, Kenya and Madagascar in the Neoproterozoic Mozambique metamorphic belt (NMMB), and recently be found in Sanjiang, Litang, Sichuan, China. The differences of the chemical formula, spectroscopic features, as well as the concentrations of the V2O3 and Cr2O3 in the tsavorite crystals collected from major international deposits and Sanjiang, China have been investigated using EPMA, XRF, UV-VIS spectrometers, FTIR, Raman scattering microscopy, DiamondView TM techniques. It was found that the chemical formulas of African tsavorite and Chinese tsavorite are Ca3(Al,V)2[SiO4]3 and Ca3(Al,Cr)2[SiO4]3, respectively, indicating that tsavorite is a solid solution between dominant grossular and minor goldmanite and uvarovite. Two broad bands centered at 430 nm and 605 nm were the main absorption features in the tsavorite samples, which attribute to the absorption of Cr3+ and/or V3+ ions in the lattice. The green coloration is caused by Cr3+ and/or V3+ ions resulting in the absorption of purple and red components of the visible light. Absorptions caused of Fe3+ and Fe2+ ions could add the bluish color component in some of tsavorite samples. The intensity of green color is proportional to the concentrations of V2O3 and Cr2O3. The basic gemological properties, such as refractive index in the investigated samples were presented, and the definition and chemical and spectroscopic properties of tsavorite are discussed.展开更多
A new six intraperitoneal injection insulin-mimetic vanadyl(Ⅱ) compounds [(VD3^-1)(VO^+2)(AAn^-1)](where(n=1~6);AA1=isoleucine, AA2=threonine, AA3=proline, AA4=phenylalanine, AA5=lysine and AA6=glutamine) were synthe...A new six intraperitoneal injection insulin-mimetic vanadyl(Ⅱ) compounds [(VD3^-1)(VO^+2)(AAn^-1)](where(n=1~6);AA1=isoleucine, AA2=threonine, AA3=proline, AA4=phenylalanine, AA5=lysine and AA6=glutamine) were synthesized by the chemical reactions between vitamin D3(VD3), VOSO4 and amino acids(AAn) with equal molar ratio 1∶1∶1 in neutralized media. The structures of these complexes were elucidated by spectroscopic methods like, infrared and solid reflectance spectroscopes. Magnetic moments and electronic spectra reveal square pyramid geometrical structure of the complexes. The infrared spectra assignments of these complexes revealed that the chelation towards vanadyl(Ⅳ) ions existed via deprotonation of the hydroxyl group of VD3 drug ligand and so amino acids act as bidentate ligand via N-amino and O-carboxylate groups. The anti-diabetic efficiency of these complexes were evaluated against streptozotocin induced diabetic male albino rats.展开更多
The four isolates solid complexes:[La(RHC)(NO_(3))_(2)]·3H_(2)O,[Nd(RHC)(NO_(3))_(2)]·4H_(2)O,[Eu(RHC)(NO_(3))_(2)]·2H_(2)O,and[Ce(RHC)(NO_(3))_(2)]·5H_(2)O that obtained by the reaction of the nit...The four isolates solid complexes:[La(RHC)(NO_(3))_(2)]·3H_(2)O,[Nd(RHC)(NO_(3))_(2)]·4H_(2)O,[Eu(RHC)(NO_(3))_(2)]·2H_(2)O,and[Ce(RHC)(NO_(3))_(2)]·5H_(2)O that obtained by the reaction of the nitrate salts of the Ce(Ⅲ),Eu(Ⅲ),Nd(Ⅲ)and La(Ⅲ)ions and rhodamie C(RHC)ligand were interpretative using elemental analysis(C,H and N),molar conductivity,infrared,electronic,fluorescence and 1H-NMR spectra to achieve the speculated suitable formula.The low molar conductance values of the synthesized RHC complexes concluded the non-electrolytic behavior.The infrared spectra recorded the absence of stretching vibrationν(OH)of the—COOH and presence of two new vibration bands at 1597~1601 and 1383~1399 cm^(-1)which were assigned toνas(COO-)andνs(COO-).The difference between them revealed that the carboxylate group acts as a bidentate ligand.1HNMR spectra of Europium and lanthanum(Ⅲ)complexes were supported the FTIR results based on the absent of proton of the carboxylic group.Therefore,the microanalytical and spectroscopic results deduced that RHC acts as a monobasic bidentate ligand,and coordinated to the central metal(Ⅲ)ions via the two oxygen atoms of deprotonated carboxylic group.Fluorescence studies were performed on the metal complexes of Ce^(3+),Tb^(3+),Th^(4+),Gd^(3+)and La^(3+),that referred a quenching in the fluorescene intensity of rhodamine C in the aqueous state after complexation.The antimicrobial assessment against some kind of bacteria and fungi were also checked and recorded enhancement in case of their complexes.展开更多
The purpose of the present work is to provide the immense amount ofatomic data needed for applications to the ICF and X—ray laser research workin our institute and for the compilation—evaluation work in Chinese Rese...The purpose of the present work is to provide the immense amount ofatomic data needed for applications to the ICF and X—ray laser research workin our institute and for the compilation—evaluation work in Chinese ResearchAssociation for Atomic and Molecular Data. Using the non—relativistic Hartree—Fock self—consistent field method in-cluding the relativistic mass—velocity and Darwin terms in theHamiltonian(HFR) proposed by Dr.R.Cowan we have calculated展开更多
Due to their high electrical conductivity and layered structure,two dimensional MXene materials are re⁃garded as promising candidates for energy storage applications.However,the relatively low stability and specific c...Due to their high electrical conductivity and layered structure,two dimensional MXene materials are re⁃garded as promising candidates for energy storage applications.However,the relatively low stability and specific ca⁃pacity of MXene materials limit their further utilization.In this study,these issues are addressed using a heterostruc⁃ture strategy via a one-step selenization method to form Mo_(2)C@MoSe_(2).Synchrotron radiation X-ray spectroscopic and high-resolution transmission electron microscopy(HRTEM)characterizations revealed the heterostructure consisting of in-situ grown MoSe_(2)on Mo_(2)C MXene.Electrochemical tests proved the heterojunction electrode’s superior rate perfor⁃mance of 289.06 mAh·g^(-1)at a high current density of 5 A·g^(-1)and long cycling stability of 550 mAh·g^(-1)after 900 cycles at 1 A·g^(-1).This work highlights the useful X-ray spectroscopic analysis to directly elucidate the heterojunction structure,providing an effective reference method for probing heterostructures.展开更多
In the present paper,a new criterion is derived to obtain the optimum fitting curve while using Cubic B-spline basis functions to remove the statistical noise in the spectroscopic data.In this criterion,firstly,smooth...In the present paper,a new criterion is derived to obtain the optimum fitting curve while using Cubic B-spline basis functions to remove the statistical noise in the spectroscopic data.In this criterion,firstly,smoothed fitting curves using Cubic B-spline basis functions are selected with the increasing knot number.Then,the best fitting curves are selected according to the value of the minimum residual sum of squares(RSS)of two adjacent fitting curves.In the case of more than one best fitting curves,the authors use Reinsch's first condition to find a better one.The minimum residual sum of squares(RSS)of fitting curve with noisy data is not recommended as the criterion to determine the best fitting curve,because this value decreases to zero as the number of selected channels increases and the minimum value gives no smoothing effect.Compared with Reinsch's method,the derived criterion is simple and enables the smoothing conditions to be determined automatically without any initial input parameter.With the derived criterion,the satisfactory result was obtained for the experimental spectroscopic data to remove the statistical noise using Cubic B-spline basis functions.展开更多
采用傅里叶变换红外(FT-IR)光谱、X射线光电子能谱(XPS)以及基于周期平面波的密度泛函理论(DFT)分别研究了水杨酸钠在针铁矿或赤铁矿表面上的吸附结构,并将计算得到的光电子能谱移动(CLS)和电荷转移与实验得到的XPS结果进行对比。FT-IR...采用傅里叶变换红外(FT-IR)光谱、X射线光电子能谱(XPS)以及基于周期平面波的密度泛函理论(DFT)分别研究了水杨酸钠在针铁矿或赤铁矿表面上的吸附结构,并将计算得到的光电子能谱移动(CLS)和电荷转移与实验得到的XPS结果进行对比。FT-IR结果表明,水杨酸钠可能以双齿双核(V)和双齿单核(IV)的形式分别吸附于针铁矿或赤铁矿表面。由DFT计算结果可知,水杨酸钠在针铁矿(101)晶面上形成双齿双核化合物(V)的吸附能为-5.46 e V。而水杨酸钠在针铁矿(101)晶面上形成双齿单核化合物(IV)的吸附能为3.80 e V,因此水杨酸钠在针铁矿上基本不以双齿单核化合物(IV)构型存在。水杨酸钠在赤铁矿(001)晶面上形成双齿单核化合物(IV)时吸附能为-4.07 e V,说明水杨酸钠在赤铁矿(001)晶面上形成了双齿单核化合物(IV)。另外,理论计算的针铁矿(101)晶面上吸附位点铁原子的Fe 2p的CLS值(-0.68 e V)与实验观察到的Fe 2p的CLS值(-0.5 e V)吻合。理论计算的赤铁矿(001)晶面上吸附位点铁原子的Fe 2p的CLS值(-0.80 e V)与实验观察到的Fe 2p的CLS值(-0.8 e V)吻合。因此,水杨酸钠吸附在针铁矿表面时能够通过羧酸基团上一个氧原子和酚羟基上的氧原子与针铁矿(101)表面上的两个铁原子形成双齿双核(V)结构,而在赤铁矿(001)表面上,水杨酸钠中羧酸基团上一个氧原子和酚羟基上的氧原子与赤铁矿(001)表面上的一个铁原子形成了双齿单核(IV)结构。展开更多
基金Major State Basic Research Projects of China(973-2010CB732204)Specific Programs in Graduate Science and Technology Innovation of Beijing Forestry University(BLYJ201110)
文摘In order to efficiently explore and use woody biomass,six lignin fractions were isolated from dewaxed Caragana sinica via successive extraction with organic solvents and alkaline solutions.The lignin structures were characterized by Fourier transform infrared spectroscopy(FT-IR) and 1D and 2D Nuclear Magnetic Resonance(NMR).FT-IR spectra revealed that the "core" of the lignin structure did not significantly change during the treatment under the conditions given.The results of 1H and 13C NMR demonstrated that the lignin fraction L2,isolated with 70% ethanol containing 1% NaOH,was mainly composed of β-O-4 ether bonds together with G and S units and trace p-hydroxyphenyl unit.Based on the 2D HSQC NMR spectrum,the ethanol organosolv lignin fraction L1,extracted with 70% ethanol,presents a predominance of β-O-4′ aryl ether linkages(61% of total side chains),and a low abundance of condensed carbon-carbon linked structures(such as ββ′,β-1′,and β-5′) and a lower S/G ratio.Furthermore,a small percentage(ca.9%) of the linkage side chain was found to be acylated at the γ-carbon.
文摘The vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4 000~400and 4 000~400cm-1 respectively,for N-[4-[1-hydroxy-2-[(1-methyl ethyl)amino]ethyl]phenyl]methane sulfonamide(HPAEPMS)molecule.Theoretical calculations were performed by ab initio Density Functional Theory(DFT)method using 6-31G(d,p)basis set.The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution(PED).The results of the calculations were applied to simulated spectra of the title compound,which show excellent agreement.
文摘Herein,this article was focused on the synthesis and discussed the spectroscopic characterizations of four new scandium(Ⅲ)sulfa-drug complexes.The nomenclature and symbols of these drugs were sulfadimidine(sulp-1),sulfanilamide(sulp-2),sulfamethoxazole(sulp-3)and sulfadiazine(sulp-4).The microanalytical and spectroscopic analyses which utilized in this study were micro-analyses,magnetic,FT-IR,UV-Vis techniques.The mid infrared spectra deduced that the four sulfa-drug chelates acts as a bidentate chelates with scandium(Ⅲ)ion via two nitrogen atoms of-NH2-Ar and-NH-SO2 groups.Also,the FTIR spectra of Sc3+complexes referred to the existed of new medium weak bands in the range of 500~400 cm^-1 due to stretching vibration bands ofν(M-N).The elemental analysis technique confirmed the 1∶2 stoichiometry between Sc3+ions and sulp ligand with molecular formula[Sc(sulp)2(Cl)2]·Cl.At room temperature,the results of magnetic measurements for the Sc(Ⅲ)complexes indicated that all of the synthesized complexes have a diamagnetic character with octahedral configuration.The electronic spectra of the free sulfa-drug ligands shows band at 275 and 310 nm which are intraligand charge transfer band.The electronic sbsorption spectra of the Sc3+complexes were recorded using DMSO solvent.The spectra of complexes display bands within 275~388 nm,which attributed toπ-π*,n-π*and charge-transfer M-LCT electronic transitions,which strongly favors the octahedral geometry around Sc(Ⅲ)metal ions.1HNMR spectra of complexes referred to the downfield proton shifts of the-NH2 and NHSO2 groups,which supported the place of coordination.The half maximal inhibitory concentration(IC50)of the ScⅢcomplexes was assessed against the human hepato cellular carcinoma(HepG-2)tumor cell line.
文摘Tsavorite green colored by Cr3+/V3+ has been traditionally found and mined in Tanzania, Kenya and Madagascar in the Neoproterozoic Mozambique metamorphic belt (NMMB), and recently be found in Sanjiang, Litang, Sichuan, China. The differences of the chemical formula, spectroscopic features, as well as the concentrations of the V2O3 and Cr2O3 in the tsavorite crystals collected from major international deposits and Sanjiang, China have been investigated using EPMA, XRF, UV-VIS spectrometers, FTIR, Raman scattering microscopy, DiamondView TM techniques. It was found that the chemical formulas of African tsavorite and Chinese tsavorite are Ca3(Al,V)2[SiO4]3 and Ca3(Al,Cr)2[SiO4]3, respectively, indicating that tsavorite is a solid solution between dominant grossular and minor goldmanite and uvarovite. Two broad bands centered at 430 nm and 605 nm were the main absorption features in the tsavorite samples, which attribute to the absorption of Cr3+ and/or V3+ ions in the lattice. The green coloration is caused by Cr3+ and/or V3+ ions resulting in the absorption of purple and red components of the visible light. Absorptions caused of Fe3+ and Fe2+ ions could add the bluish color component in some of tsavorite samples. The intensity of green color is proportional to the concentrations of V2O3 and Cr2O3. The basic gemological properties, such as refractive index in the investigated samples were presented, and the definition and chemical and spectroscopic properties of tsavorite are discussed.
文摘A new six intraperitoneal injection insulin-mimetic vanadyl(Ⅱ) compounds [(VD3^-1)(VO^+2)(AAn^-1)](where(n=1~6);AA1=isoleucine, AA2=threonine, AA3=proline, AA4=phenylalanine, AA5=lysine and AA6=glutamine) were synthesized by the chemical reactions between vitamin D3(VD3), VOSO4 and amino acids(AAn) with equal molar ratio 1∶1∶1 in neutralized media. The structures of these complexes were elucidated by spectroscopic methods like, infrared and solid reflectance spectroscopes. Magnetic moments and electronic spectra reveal square pyramid geometrical structure of the complexes. The infrared spectra assignments of these complexes revealed that the chelation towards vanadyl(Ⅳ) ions existed via deprotonation of the hydroxyl group of VD3 drug ligand and so amino acids act as bidentate ligand via N-amino and O-carboxylate groups. The anti-diabetic efficiency of these complexes were evaluated against streptozotocin induced diabetic male albino rats.
基金Taif University Researches Supporting Project number(TURSP-2020/01),Taif University,Taif,Saudi Arabia。
文摘The four isolates solid complexes:[La(RHC)(NO_(3))_(2)]·3H_(2)O,[Nd(RHC)(NO_(3))_(2)]·4H_(2)O,[Eu(RHC)(NO_(3))_(2)]·2H_(2)O,and[Ce(RHC)(NO_(3))_(2)]·5H_(2)O that obtained by the reaction of the nitrate salts of the Ce(Ⅲ),Eu(Ⅲ),Nd(Ⅲ)and La(Ⅲ)ions and rhodamie C(RHC)ligand were interpretative using elemental analysis(C,H and N),molar conductivity,infrared,electronic,fluorescence and 1H-NMR spectra to achieve the speculated suitable formula.The low molar conductance values of the synthesized RHC complexes concluded the non-electrolytic behavior.The infrared spectra recorded the absence of stretching vibrationν(OH)of the—COOH and presence of two new vibration bands at 1597~1601 and 1383~1399 cm^(-1)which were assigned toνas(COO-)andνs(COO-).The difference between them revealed that the carboxylate group acts as a bidentate ligand.1HNMR spectra of Europium and lanthanum(Ⅲ)complexes were supported the FTIR results based on the absent of proton of the carboxylic group.Therefore,the microanalytical and spectroscopic results deduced that RHC acts as a monobasic bidentate ligand,and coordinated to the central metal(Ⅲ)ions via the two oxygen atoms of deprotonated carboxylic group.Fluorescence studies were performed on the metal complexes of Ce^(3+),Tb^(3+),Th^(4+),Gd^(3+)and La^(3+),that referred a quenching in the fluorescene intensity of rhodamine C in the aqueous state after complexation.The antimicrobial assessment against some kind of bacteria and fungi were also checked and recorded enhancement in case of their complexes.
文摘The purpose of the present work is to provide the immense amount ofatomic data needed for applications to the ICF and X—ray laser research workin our institute and for the compilation—evaluation work in Chinese ResearchAssociation for Atomic and Molecular Data. Using the non—relativistic Hartree—Fock self—consistent field method in-cluding the relativistic mass—velocity and Darwin terms in theHamiltonian(HFR) proposed by Dr.R.Cowan we have calculated
基金National Key Research and Development Program of China(2020YFA0405800)National Natural Science Foundation of China(12322515,U23A20121,12225508)+2 种基金Youth Innovation Promotion Association of CAS(2022457)National Postdoctoral Program for Innovative Talents(BX20230346)China Postdoctoral Science Foundation(2023M743365)。
文摘Due to their high electrical conductivity and layered structure,two dimensional MXene materials are re⁃garded as promising candidates for energy storage applications.However,the relatively low stability and specific ca⁃pacity of MXene materials limit their further utilization.In this study,these issues are addressed using a heterostruc⁃ture strategy via a one-step selenization method to form Mo_(2)C@MoSe_(2).Synchrotron radiation X-ray spectroscopic and high-resolution transmission electron microscopy(HRTEM)characterizations revealed the heterostructure consisting of in-situ grown MoSe_(2)on Mo_(2)C MXene.Electrochemical tests proved the heterojunction electrode’s superior rate perfor⁃mance of 289.06 mAh·g^(-1)at a high current density of 5 A·g^(-1)and long cycling stability of 550 mAh·g^(-1)after 900 cycles at 1 A·g^(-1).This work highlights the useful X-ray spectroscopic analysis to directly elucidate the heterojunction structure,providing an effective reference method for probing heterostructures.
基金Supported by the Science and Technology Development Fund of Macao(China)grant(No.042/2007/A3,No.003/2008/A1)partly supported by NSFC Project(No.10631080)National Key Basic Research Project of China grant(No.2004CB318000)
文摘In the present paper,a new criterion is derived to obtain the optimum fitting curve while using Cubic B-spline basis functions to remove the statistical noise in the spectroscopic data.In this criterion,firstly,smoothed fitting curves using Cubic B-spline basis functions are selected with the increasing knot number.Then,the best fitting curves are selected according to the value of the minimum residual sum of squares(RSS)of two adjacent fitting curves.In the case of more than one best fitting curves,the authors use Reinsch's first condition to find a better one.The minimum residual sum of squares(RSS)of fitting curve with noisy data is not recommended as the criterion to determine the best fitting curve,because this value decreases to zero as the number of selected channels increases and the minimum value gives no smoothing effect.Compared with Reinsch's method,the derived criterion is simple and enables the smoothing conditions to be determined automatically without any initial input parameter.With the derived criterion,the satisfactory result was obtained for the experimental spectroscopic data to remove the statistical noise using Cubic B-spline basis functions.
基金supported by the National Natural Science Foundation of China (51134007, 51174231)~~
文摘采用傅里叶变换红外(FT-IR)光谱、X射线光电子能谱(XPS)以及基于周期平面波的密度泛函理论(DFT)分别研究了水杨酸钠在针铁矿或赤铁矿表面上的吸附结构,并将计算得到的光电子能谱移动(CLS)和电荷转移与实验得到的XPS结果进行对比。FT-IR结果表明,水杨酸钠可能以双齿双核(V)和双齿单核(IV)的形式分别吸附于针铁矿或赤铁矿表面。由DFT计算结果可知,水杨酸钠在针铁矿(101)晶面上形成双齿双核化合物(V)的吸附能为-5.46 e V。而水杨酸钠在针铁矿(101)晶面上形成双齿单核化合物(IV)的吸附能为3.80 e V,因此水杨酸钠在针铁矿上基本不以双齿单核化合物(IV)构型存在。水杨酸钠在赤铁矿(001)晶面上形成双齿单核化合物(IV)时吸附能为-4.07 e V,说明水杨酸钠在赤铁矿(001)晶面上形成了双齿单核化合物(IV)。另外,理论计算的针铁矿(101)晶面上吸附位点铁原子的Fe 2p的CLS值(-0.68 e V)与实验观察到的Fe 2p的CLS值(-0.5 e V)吻合。理论计算的赤铁矿(001)晶面上吸附位点铁原子的Fe 2p的CLS值(-0.80 e V)与实验观察到的Fe 2p的CLS值(-0.8 e V)吻合。因此,水杨酸钠吸附在针铁矿表面时能够通过羧酸基团上一个氧原子和酚羟基上的氧原子与针铁矿(101)表面上的两个铁原子形成双齿双核(V)结构,而在赤铁矿(001)表面上,水杨酸钠中羧酸基团上一个氧原子和酚羟基上的氧原子与赤铁矿(001)表面上的一个铁原子形成了双齿单核(IV)结构。
