1,2-Benzothiazine derivatives methyl 3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e] [1,2]thiazine-3-carboxylate 1,1-dioxide（1） and methyl 2-ethyl-3-hydroxy-4-oxo-3,4-dihydro-2Hbenzo[e][1,2]thiazine-3-carboxylate 1,1-dioxid...1,2-Benzothiazine derivatives methyl 3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e] [1,2]thiazine-3-carboxylate 1,1-dioxide（1） and methyl 2-ethyl-3-hydroxy-4-oxo-3,4-dihydro-2Hbenzo[e][1,2]thiazine-3-carboxylate 1,1-dioxide（2） were synthesized, and characterized by spectroscopic techniques; 1H-NMR and infrared（IR） spectroscopy. Crystals of 1 and 2 were grown by slow evaporation of methanol and ethyl acetate, respectively and their crystal structures were investigated by single-crystal X-ray diffraction analysis. Geometric properties were calculated by the B3 LYP method of density functional theory（DFT） at the 6-31G＋（d） basis set to compare with the experimental data. Simulated properties were found in strong agreement with the experimental ones. Intermolecular forces have also been modeled in order to investigate the strength of packing and strong hydrogen bonding was observed in both compounds 1 and 2. Electronic properties such as Ionization Potential（IP）, Electron Affinities（EA） and coefficients of the highest occupied molecular orbital（HOMO） and the lowest unoccupied molecular orbital（LUMO） of com- pounds 1 and 2 were simulated for the first time.展开更多
A multifractal model is developed to connect the Lagrangian multifractal dimensions with their Eulerian counterparts. We propose that the characteristic time scale of a Lagrangian quantity should be the Lagrangian tim...A multifractal model is developed to connect the Lagrangian multifractal dimensions with their Eulerian counterparts. We propose that the characteristic time scale of a Lagrangian quantity should be the Lagrangian time scale, and it should not be the Eulerian time scale which was widely used in previous studies on Lagrangian statistics. Using the present model, we can obtain the scaling exponents of Lagrangian velocity structure functions from the existing data or models of scaling exponents of Eulerian velocity structure functions. This model is validated by comparing its prediction with the results of experiments, direct numerical simulations, and the previous theoretical models. The comparison shows that the proposed model can better predict the scaling exponents of Lagrangian velocity structure functions, especially for orders larger than 6.展开更多
Using first-principle calculations,we investigate the mechanical,structural,and electronic properties and formation energy of 25 kinds ofⅢ-Ⅴ binary monolayers in detail.A relative radius of the binary compound accor...Using first-principle calculations,we investigate the mechanical,structural,and electronic properties and formation energy of 25 kinds ofⅢ-Ⅴ binary monolayers in detail.A relative radius of the binary compound according to the atomic number in the periodic table is defined,and based on the definition,the 25 kinds ofⅢ-Ⅴ binary compounds are exactly located at a symmetric position in a symmetric matrix.The mechanical properties and band gaps are found to be very dependent on relative radius,while the effective mass of holes and electrons are found to be less dependent.A linear function between Young’s modulus and formation energy is fitted with a linear relation in this paper.The change regularity of physical properties of B-Ⅴ(Ⅴ=P,As,Sb,Bi)andⅢ-N(Ⅲ=Al,Ga,In,Tl)are found to be very different from those of otherⅢ-Ⅴ binary compounds.展开更多
The splitting of potential energy levels for ground state X^2∏g of O^x2 （x = ＋1,-1） under spin-orbit coupling （SOC） has been calculated by using the spin-orbit （SO） multi-configuration quasi-degenerate perturb...The splitting of potential energy levels for ground state X^2∏g of O^x2 （x = ＋1,-1） under spin-orbit coupling （SOC） has been calculated by using the spin-orbit （SO） multi-configuration quasi-degenerate perturbation theory （SO-MCQDPT）. Their Murrell-Sorbie （M S） potential functions are gained, and then the spectroscopic constants for electronic states 2^∏1/2 and 2^∏3/2 are derived from the M S function. The vertical excitation energies for O^x2 （x = ＋1,-1） are v[O2＋1^（2∏3/2→X^2∏1/2）] =195.652cm^-1, and v[O2^-1（2^∏1/2 →X^2∏3/2）] =182.568cm^-1, respectively. All the spectroscopic data for electronic states 2^∏1/2 and 2^∏3/2 are given for the first time.展开更多
The stable structures and stabilities of AgnH2S（n = 1-10） clusters have been calculated using the B3P86-DFT method. The results predicate that the stable geometries of AgnH2 S clusters can be got by directly adding ...The stable structures and stabilities of AgnH2S（n = 1-10） clusters have been calculated using the B3P86-DFT method. The results predicate that the stable geometries of AgnH2 S clusters can be got by directly adding the H2 S molecule on different sites of Agn clusters. Agn clusters would like to bond with sulfur atom and the H2 S molecules are partial to adsorb at the top site in the clusters. After adsorption, the structures of Agn clusters and H2 S molecule keep the original structures except Ag9. The binding energy of AgnH2 S is distinctly larger than that of pure Agn clusters. The second difference in energy and the HOMO and LUMO gaps of Agn and AgnH2 S exhibit an obvious odd-even oscillation, which demonstrate that the stabilities of even-numbered silver clusters are relatively more stable than the neighboring odd-numbered silver clusters. Mulliken population analysis shows that charges always transfer from the H2 S molecule to Agn clusters in all clusters.展开更多
The present study focuses on the analysis of free vibrations of axisymmetric functionally graded hollow spheres. The material is assumed to be graded in radial di- rection with a simple power law. Matrix Frrbenious me...The present study focuses on the analysis of free vibrations of axisymmetric functionally graded hollow spheres. The material is assumed to be graded in radial di- rection with a simple power law. Matrix Frrbenious method of extended power series is employed to derive the analytical solutions for displacement, temperature, and stresses. The dispersion relations for the existence of various types of pos- sible modes of vibrations in the considered hollow sphere are derived in a compact form. In order to explore the character- istics of vibrations, the secular equations are further solved by using fixed point iteration numerical technique with the help of MATLAB software. The numerical results have been presented graphically for polymethyl methecrylate materials in respect of natural frequencies, frequency shift, inverse quality factor, displacement, temperature change, and radial stress.展开更多
基金funded by the Saudi Basic Industries Corporation(SABIC) and the Deanship of Scientific Research(DSR),King Abdulaziz University,Jeddah,under grant no.(MS/15/396/1434)
文摘1,2-Benzothiazine derivatives methyl 3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e] [1,2]thiazine-3-carboxylate 1,1-dioxide（1） and methyl 2-ethyl-3-hydroxy-4-oxo-3,4-dihydro-2Hbenzo[e][1,2]thiazine-3-carboxylate 1,1-dioxide（2） were synthesized, and characterized by spectroscopic techniques; 1H-NMR and infrared（IR） spectroscopy. Crystals of 1 and 2 were grown by slow evaporation of methanol and ethyl acetate, respectively and their crystal structures were investigated by single-crystal X-ray diffraction analysis. Geometric properties were calculated by the B3 LYP method of density functional theory（DFT） at the 6-31G＋（d） basis set to compare with the experimental data. Simulated properties were found in strong agreement with the experimental ones. Intermolecular forces have also been modeled in order to investigate the strength of packing and strong hydrogen bonding was observed in both compounds 1 and 2. Electronic properties such as Ionization Potential（IP）, Electron Affinities（EA） and coefficients of the highest occupied molecular orbital（HOMO） and the lowest unoccupied molecular orbital（LUMO） of com- pounds 1 and 2 were simulated for the first time.
基金supported by the National Natural Science Foundation of China(11072247,11021262,and 11232011)National Natural Science Associate Foundation of China(NSAF)(U1230126)973 program of China(2013CB834100)
文摘A multifractal model is developed to connect the Lagrangian multifractal dimensions with their Eulerian counterparts. We propose that the characteristic time scale of a Lagrangian quantity should be the Lagrangian time scale, and it should not be the Eulerian time scale which was widely used in previous studies on Lagrangian statistics. Using the present model, we can obtain the scaling exponents of Lagrangian velocity structure functions from the existing data or models of scaling exponents of Eulerian velocity structure functions. This model is validated by comparing its prediction with the results of experiments, direct numerical simulations, and the previous theoretical models. The comparison shows that the proposed model can better predict the scaling exponents of Lagrangian velocity structure functions, especially for orders larger than 6.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.61564002 and 11664005)the Guizhou Normal University Innovation and Entrepreneurship Education Research Center Foundation(Grant No.0418010)the Joint Foundation of Guizhou Normal University(Grant No.7341)
文摘Using first-principle calculations,we investigate the mechanical,structural,and electronic properties and formation energy of 25 kinds ofⅢ-Ⅴ binary monolayers in detail.A relative radius of the binary compound according to the atomic number in the periodic table is defined,and based on the definition,the 25 kinds ofⅢ-Ⅴ binary compounds are exactly located at a symmetric position in a symmetric matrix.The mechanical properties and band gaps are found to be very dependent on relative radius,while the effective mass of holes and electrons are found to be less dependent.A linear function between Young’s modulus and formation energy is fitted with a linear relation in this paper.The change regularity of physical properties of B-Ⅴ(Ⅴ=P,As,Sb,Bi)andⅢ-N(Ⅲ=Al,Ga,In,Tl)are found to be very different from those of otherⅢ-Ⅴ binary compounds.
基金supported by the National Natural Science Foundation of China (Grant Nos 10574096 and 10676025)the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No 20050610010)the Scientific Research Foundation of Young Teacher of Guizhou Normal University, China
文摘The splitting of potential energy levels for ground state X^2∏g of O^x2 （x = ＋1,-1） under spin-orbit coupling （SOC） has been calculated by using the spin-orbit （SO） multi-configuration quasi-degenerate perturbation theory （SO-MCQDPT）. Their Murrell-Sorbie （M S） potential functions are gained, and then the spectroscopic constants for electronic states 2^∏1/2 and 2^∏3/2 are derived from the M S function. The vertical excitation energies for O^x2 （x = ＋1,-1） are v[O2＋1^（2∏3/2→X^2∏1/2）] =195.652cm^-1, and v[O2^-1（2^∏1/2 →X^2∏3/2）] =182.568cm^-1, respectively. All the spectroscopic data for electronic states 2^∏1/2 and 2^∏3/2 are given for the first time.
基金supported by the National Natural Science Foundation of China(11247229,11304246)the Scientific Research Program Fund by Shaanxi Provincial Education Department(2013JK0629)+1 种基金the Natural Science Basic Research Plan in Shaanxi Province of China(2014JQ6206)the Innovation and Entrepreneurship Training Project of Provincial College Students
文摘The stable structures and stabilities of AgnH2S（n = 1-10） clusters have been calculated using the B3P86-DFT method. The results predicate that the stable geometries of AgnH2 S clusters can be got by directly adding the H2 S molecule on different sites of Agn clusters. Agn clusters would like to bond with sulfur atom and the H2 S molecules are partial to adsorb at the top site in the clusters. After adsorption, the structures of Agn clusters and H2 S molecule keep the original structures except Ag9. The binding energy of AgnH2 S is distinctly larger than that of pure Agn clusters. The second difference in energy and the HOMO and LUMO gaps of Agn and AgnH2 S exhibit an obvious odd-even oscillation, which demonstrate that the stabilities of even-numbered silver clusters are relatively more stable than the neighboring odd-numbered silver clusters. Mulliken population analysis shows that charges always transfer from the H2 S molecule to Agn clusters in all clusters.
基金support provided by CSIR New Delhi via project grant No.25 (0184)/10/EMR–II
文摘The present study focuses on the analysis of free vibrations of axisymmetric functionally graded hollow spheres. The material is assumed to be graded in radial di- rection with a simple power law. Matrix Frrbenious method of extended power series is employed to derive the analytical solutions for displacement, temperature, and stresses. The dispersion relations for the existence of various types of pos- sible modes of vibrations in the considered hollow sphere are derived in a compact form. In order to explore the character- istics of vibrations, the secular equations are further solved by using fixed point iteration numerical technique with the help of MATLAB software. The numerical results have been presented graphically for polymethyl methecrylate materials in respect of natural frequencies, frequency shift, inverse quality factor, displacement, temperature change, and radial stress.
