The title compound was synthesized by the base catalyzed reaction of 5-((quinolin- 8-yloxy)methyl)-1,3,4-oxadiazole-2(3H)-thione with methyl chloroacetate. The structure was supported by the spectroscopic data a...The title compound was synthesized by the base catalyzed reaction of 5-((quinolin- 8-yloxy)methyl)-1,3,4-oxadiazole-2(3H)-thione with methyl chloroacetate. The structure was supported by the spectroscopic data and unambiguously confirmed by single-crystal X-ray diffraction studies. It crystallizes from a methanol solution in the triclinic space group Pi with unit cell dimensions a = 7.4509(9), b = 10.2389(12), c = 12.2299(15)A, a = 74.771(2), β = 77.956(2), 7 = 69.263(2)°, V = 834.98(17) A3 and Z = 2. In order to gain some valuable insights into the molecular structure, the quantum mechanical calculations were performed using both HF and time-dependent density functional theory at the B3LYP/6-31G(d,p) level. The molecular geometry from X-ray determination of the title compound in the ground state has been compared using the Hartree-Fock (HF) and density functional theory (DFT) with the 6-31G(d) basis set. The calculated results show that the DFT and HF can well reproduce the structure of the title compound. The energetic behavior of the title compound was examined using the B3LYP method with the 6-31G(d) basis set. The harmonic vibrational frequencies calculated have been compared with the experimental FTIR and FT-Raman spectra. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of the title compound. Moreover, molecular electrostatic potential and thermodynamic parameters of the title compound were investigated by theoretical calculations.展开更多
Quantum dot light-emitting diodes(QLEDs)have become an important research direction in the pursuit of next-generation display technology owing to their favorable attributes,including high energy efficiency,wide color ...Quantum dot light-emitting diodes(QLEDs)have become an important research direction in the pursuit of next-generation display technology owing to their favorable attributes,including high energy efficiency,wide color gamut,and low cost.Breakthroughs in the luminous efficiency and operating life of QLEDs have been achieved by enhancing the photoluminescence efficiency of the quantum dots(QDs)and optimizing the device structure.However,the current mainstream QDs contain heavy metal elements such as lead and cadmium,which restrict the development and application of QD displays.Exploring new types of environmentally friendly QDs is crucial.I-III-VI semiconductor QDs have been developed as luminescent materials for constructing high color rendering index QLEDs,owing to the outstanding photophysical properties of these QDs,such as composition-dependent tunable bandgap,large Stokes shift,and highefficiency luminescence.Currently,the microstructures of heterojunctions,especially the surface states and interface states,affect the recombination and transport of carriers in electroluminescent(EL)devices with multilayer thin film structures,which in turn influence the luminous efficiency and stability of the device.This review focuses on the synthesis strategies of I-III-VI multi-component QDs and provides an in-depth understanding of the luminescence mechanism and the regulation of photophysical and electronic properties.Furthermore,the application of I-III-VI QDs in multi-color and white EL QLEDs is discussed and the challenges and outlook are addressed.展开更多
Efficient light generation and amplification has long been missing on the silicon platform due to its well-known indirect bandgap nature.Driven by the size,weight,power and cost(SWaP-C)requirements,the desire to fully...Efficient light generation and amplification has long been missing on the silicon platform due to its well-known indirect bandgap nature.Driven by the size,weight,power and cost(SWaP-C)requirements,the desire to fully realize integrated silicon electronic and photonic integrated circuits has greatly pushed the effort of realizing high performance on-chip lasers and amplifiers moving forward.Several approaches have been proposed and demonstrated to address this issue.In this paper,a brief overview of recent progress of the high-performance lasers and amplifiers on Si based on different technology is presented.Representative device demonstrations,including ultra-narrow linewidthⅢ-Ⅴ/Si lasers,fully integratedⅢ-Ⅴ/Si/Si3N4 lasers,high-channel count mode locked quantum dot(QD)lasers,and high gain QD amplifiers will be covered.展开更多
This paper reports that the nickel-silicone rubber composites with enhanced piezoresistivity were synthesized with much reduced nickel concentration. A large piezosensitivity of 0.716/kPa and a gauge factor of 600 hav...This paper reports that the nickel-silicone rubber composites with enhanced piezoresistivity were synthesized with much reduced nickel concentration. A large piezosensitivity of 0.716/kPa and a gauge factor of 600 have been obtained for a composite sample with filler-polymer ratio of 2.7:1 by weight. Measurements of resistance as a function of uniaxial force reveal that the piezoresistance arises predominantly from the internal heterogeneity of the material and the effect of geometrical changes of samples under pressure is negleetably small. The nonlinear current-voltage characteristic of the composite depends strongly on the filler content, the initial compression and the electrical current flowing in the sample. Ohmic behaviour has been observed only in the highly compressed samples. The breakdown strength decreases with increasing filler content of the composite. Both I - V and R - f characteristics indicates that the resistivity of the composites decreases with electrical field, suggesting that the composite may also be used to make voltage sensitive resistors for protecting circuits. All the experimental results favour a quantum tunnelling mechanism of conductivity. It finds that the concept 'negative resistance', often used to describe the phenomena that current decreases with increasing voltage, is not appropriate and should be avoided.展开更多
Density function theory and discrete variation method (DFT-DVM) were used to study the adsorption of [Au(AsS 3)] 2- on the surface of kaolinite.The correlation among structure,chemical bond and stability was discuss...Density function theory and discrete variation method (DFT-DVM) were used to study the adsorption of [Au(AsS 3)] 2- on the surface of kaolinite.The correlation among structure,chemical bond and stability was discussed.Several models were selected with [Au(AsS 3)] 2- in different directions and sites.The results show that the models with gold on the edge of kaolinite basal layer contain pincerlike bond among gold and several oxygen atoms and form strong Au-O covalent bond,so these models are more stable than those with gold above or under the layer.The models with gold near to [AlO 2(OH) 4] octahedra are more stable than those with gold near to the vacancy without aluminium.These two stable tendencies in kaolinite-[Au(AsS 3)] 2- are stronger than that in kaolinite-Au systems.The interaction between [Au(AsS 3)] 2- and kaolinite is stronger than that between gold and kaolinite,and this interaction is strong enough to form the surface complexes.展开更多
We describe the fabrication of high performance YBa2Cu3O7-δ (YBCO) radio frequency (RF) superconducting quantum interference devices (SQUIDs), which were prepared on 5 mm×5 mm LaAlO3 (LAO) substrates by ...We describe the fabrication of high performance YBa2Cu3O7-δ (YBCO) radio frequency (RF) superconducting quantum interference devices (SQUIDs), which were prepared on 5 mm×5 mm LaAlO3 (LAO) substrates by employing stepedge junctions (SEJs) and in flip-chip configuration with 12 mm×12 mm resonators. The step in the substrate was produced by Ar ion etching with step angles ranging from 47° to 61°, which is steep enough to ensure the formation of grain boundaries (GBs) at the step edges. The YBCO film was deposited using the pulsed laser deposition (PLD) technique with a film thickness half of the height of the substrate step. The inductance of the SQUID washer was designed to be about 157 pH. Under these circumstances, high performance YBCO RF SQUIDs were successfully fabricated with a typical flux-voltage transfer ratio of 83 mV/φ0, a white flux noise of 29 μφ0/√Hz, and the magnetic field sensitivity as high as 80 fT/√Hz. These devices have been applied in magnetocardiography and geological surveys.展开更多
The work addresses to the study of the molecular and crystal structure and properties of a new energyintensive compound 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine(NBTAT),first obtained by the authors in 2...The work addresses to the study of the molecular and crystal structure and properties of a new energyintensive compound 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine(NBTAT),first obtained by the authors in 2020.NBTAT compound crystallizes in the monoclinic system,space group P2(1)/n,density at room temperature 1.939 g/cm^(3).The energies of crystal packing and pairwise intermolecular interactions in NBTAT and its unnitrated analogue BTAT were calculated,and their comparative analysis was carried out.The enthalpy of formation of NBTAT molecules was calculated by quantum-chemical methods using Gaussian 09,and the enthalpy of formation of NBTAT in the solid phase(618 kJ/mol)was estimated.The energy capabilities of NBTAT as an oxidizer of solid composite propellants are estimated.It is shown that in metal-free compositions NBTAT is significantly superior to ammonium perchlorate(AP),dinitramide ammonium salt(ADN),HMX,BTAT at all stages of rocket systems,and is comparable to the superdense CL-20 yielding to the latter at the lower stages and slightly winning at the upper stages.展开更多
The improvement on the calculation of anti-Stokes energy transfer rate is studied in the present work. The additional proportion coefficient between Stokes and anti-Stokes light intensities of quantum Raman scattering...The improvement on the calculation of anti-Stokes energy transfer rate is studied in the present work. The additional proportion coefficient between Stokes and anti-Stokes light intensities of quantum Raman scattering theory as compared with the classical Raman theory is introduced to successfully describe the anti-Stokes energy transfer. The theoretical formula for the improvement on the calculation of anti-Stokes energy transfer rate is derived for the first time in this study. The correctness of introducing coefficient exp{△E/kT} from well-known Raman scatter theory is demonstrated also. Moreover, the experimental lifetime measurement in Er0.01YbxY1-0.01-xVO4 crystal is performed to justify the validity of our important improvement in the original phonon-assisted energy transfer theory for the first time.展开更多
The structural characteristics of different alkoxides of Y. Ba and Cu are studied with quantum chemi-cal CNDO /2 calculations. The relative hydrolysis rate coefficients k_M of them are obtained according tothe relati...The structural characteristics of different alkoxides of Y. Ba and Cu are studied with quantum chemi-cal CNDO /2 calculations. The relative hydrolysis rate coefficients k_M of them are obtained according tothe relationship between frontier orbitals and organic chemical reactions. Based on the above results. properexperimental conditions for the preparation of homogeneous ultra-purity. submicro high-T_cYBa_2Cu_3O_(7-δ) superconducting powders are proposed.展开更多
In this paper, we evaluate semiempirical methods (AM1, PM3, and ZINDO), HF and DFT (B3LYP) in different basis sets to determine which method best describes the sign and magnitude of the geometrical parameters of artem...In this paper, we evaluate semiempirical methods (AM1, PM3, and ZINDO), HF and DFT (B3LYP) in different basis sets to determine which method best describes the sign and magnitude of the geometrical parameters of artemisinin in the region of the endoperoxide ring compared to crystallographic data. We also classify these methods using statistical analysis. The results of PCA were based on three main components, explaining 98.0539% of the total variance, for the geometrical parameters C3O13, O1O2C3, O13C12C12a, and O2C3O13C12. The DFT method (B3LYP) corresponded well with the experimental data in the hierarchical cluster analysis (HCA). The experimental and theoretical angles were analyzed by simple linear regression, and statistical parameters (correlation coefficients, significance, and predictability) were evaluated to determine the accuracy of the calculations. The statistical analysis exhibited a good correlation and high predictive power for the DFT (B3LYP) method in the 6-31G** basis set.展开更多
EPR raised fundamental problems of non-locality (NL) in the case of entangled states (ES) 82 years ago. These problems were not solved until now. EPR and their followers used and would continue to use calculation meth...EPR raised fundamental problems of non-locality (NL) in the case of entangled states (ES) 82 years ago. These problems were not solved until now. EPR and their followers used and would continue to use calculation methods that were available at that time. However, we can easily explain this observable NL as a trivial result of conservation laws (CL) within modern quantum mechanics (MQM). But application of CL requires materialistic descriptions of reality in a micro world in contrast to so-called quantum measurement theory (QMT), which was created mainly in the times of EPR and is widely accepted until now. We have to use a materialistic description, just as many physicists who actually work with high precision do by default. In this article, practical examples are given for real, precise measurements of wave functions of molecules and crystals, which, of course, were not known to EPR and were not noticed by their followers. We should acknowledge that QMT is merely an unneeded complication of simple relations of MQM. NL is the seeming result of these complications.展开更多
Sodium 3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanide C7H5N2NaO5 (I) has been isolated as the only product of the reaction of nitrosation of methylphloroglucinol. The structure of the titled compound has bee...Sodium 3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanide C7H5N2NaO5 (I) has been isolated as the only product of the reaction of nitrosation of methylphloroglucinol. The structure of the titled compound has been determined from single crystal X-ray diffraction data. The hydrated C7H5N2NaO52.5H2O crystallizes in the monoclinic space group C2/c, with a(?) 16.408(3);b(?) 12.446(3);c(?) 13.716(3);(o) 126.34(3). The planar organic anion exists in a triketo-dihydroxyimino form with the C–O and C–N distances from 1.220(2) to 1.271(2)?? and from 1.292(2) to 1.293?? respectively. In the IR spectrum of I, the sharp absorption band occurred at 1681 cm-1 due to C=O stretching indicating the strong H-interactions. The correlations of theoretical (DFT-B3LYP/aug-cc-pVDZ) and experimental UV-vis absorption spectra in neutral and alkaline ethanolic solutions showed the existence of hydroxyimino-nitroso tautomerism while ionization of I.展开更多
Multipartite entangled states like the W-class are of growing interest since they exhibit a variety of possible applications ranging from quantum computation to genuine random number generation. Here, we present a uni...Multipartite entangled states like the W-class are of growing interest since they exhibit a variety of possible applications ranging from quantum computation to genuine random number generation. Here, we present a universal setup to generate high-order single photon W-states based on three-dimensional integrated-photonic waveguide struc- tures. Additionally, we present a novel method to charac- terize the device's unitary by means of classical light only.展开更多
文摘The title compound was synthesized by the base catalyzed reaction of 5-((quinolin- 8-yloxy)methyl)-1,3,4-oxadiazole-2(3H)-thione with methyl chloroacetate. The structure was supported by the spectroscopic data and unambiguously confirmed by single-crystal X-ray diffraction studies. It crystallizes from a methanol solution in the triclinic space group Pi with unit cell dimensions a = 7.4509(9), b = 10.2389(12), c = 12.2299(15)A, a = 74.771(2), β = 77.956(2), 7 = 69.263(2)°, V = 834.98(17) A3 and Z = 2. In order to gain some valuable insights into the molecular structure, the quantum mechanical calculations were performed using both HF and time-dependent density functional theory at the B3LYP/6-31G(d,p) level. The molecular geometry from X-ray determination of the title compound in the ground state has been compared using the Hartree-Fock (HF) and density functional theory (DFT) with the 6-31G(d) basis set. The calculated results show that the DFT and HF can well reproduce the structure of the title compound. The energetic behavior of the title compound was examined using the B3LYP method with the 6-31G(d) basis set. The harmonic vibrational frequencies calculated have been compared with the experimental FTIR and FT-Raman spectra. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of the title compound. Moreover, molecular electrostatic potential and thermodynamic parameters of the title compound were investigated by theoretical calculations.
基金financially supported by the Science and Technology Project of Hebei Education Department(QN2021122)the Natural Science Foundation of Hebei Province(F2022408002)+1 种基金the Science Research Start-up Funding of Langfang Normal University(XBQ202305)the National Natural Science Foundation of China(51902054)。
文摘Quantum dot light-emitting diodes(QLEDs)have become an important research direction in the pursuit of next-generation display technology owing to their favorable attributes,including high energy efficiency,wide color gamut,and low cost.Breakthroughs in the luminous efficiency and operating life of QLEDs have been achieved by enhancing the photoluminescence efficiency of the quantum dots(QDs)and optimizing the device structure.However,the current mainstream QDs contain heavy metal elements such as lead and cadmium,which restrict the development and application of QD displays.Exploring new types of environmentally friendly QDs is crucial.I-III-VI semiconductor QDs have been developed as luminescent materials for constructing high color rendering index QLEDs,owing to the outstanding photophysical properties of these QDs,such as composition-dependent tunable bandgap,large Stokes shift,and highefficiency luminescence.Currently,the microstructures of heterojunctions,especially the surface states and interface states,affect the recombination and transport of carriers in electroluminescent(EL)devices with multilayer thin film structures,which in turn influence the luminous efficiency and stability of the device.This review focuses on the synthesis strategies of I-III-VI multi-component QDs and provides an in-depth understanding of the luminescence mechanism and the regulation of photophysical and electronic properties.Furthermore,the application of I-III-VI QDs in multi-color and white EL QLEDs is discussed and the challenges and outlook are addressed.
文摘Efficient light generation and amplification has long been missing on the silicon platform due to its well-known indirect bandgap nature.Driven by the size,weight,power and cost(SWaP-C)requirements,the desire to fully realize integrated silicon electronic and photonic integrated circuits has greatly pushed the effort of realizing high performance on-chip lasers and amplifiers moving forward.Several approaches have been proposed and demonstrated to address this issue.In this paper,a brief overview of recent progress of the high-performance lasers and amplifiers on Si based on different technology is presented.Representative device demonstrations,including ultra-narrow linewidthⅢ-Ⅴ/Si lasers,fully integratedⅢ-Ⅴ/Si/Si3N4 lasers,high-channel count mode locked quantum dot(QD)lasers,and high gain QD amplifiers will be covered.
基金supported by National Natural Science Foundation of China (Grant No 60571063)partially sponsored by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry
文摘This paper reports that the nickel-silicone rubber composites with enhanced piezoresistivity were synthesized with much reduced nickel concentration. A large piezosensitivity of 0.716/kPa and a gauge factor of 600 have been obtained for a composite sample with filler-polymer ratio of 2.7:1 by weight. Measurements of resistance as a function of uniaxial force reveal that the piezoresistance arises predominantly from the internal heterogeneity of the material and the effect of geometrical changes of samples under pressure is negleetably small. The nonlinear current-voltage characteristic of the composite depends strongly on the filler content, the initial compression and the electrical current flowing in the sample. Ohmic behaviour has been observed only in the highly compressed samples. The breakdown strength decreases with increasing filler content of the composite. Both I - V and R - f characteristics indicates that the resistivity of the composites decreases with electrical field, suggesting that the composite may also be used to make voltage sensitive resistors for protecting circuits. All the experimental results favour a quantum tunnelling mechanism of conductivity. It finds that the concept 'negative resistance', often used to describe the phenomena that current decreases with increasing voltage, is not appropriate and should be avoided.
基金FundedbytheNationalNaturalScienceFoundationofChi na (No .4 0 172 0 17)
文摘Density function theory and discrete variation method (DFT-DVM) were used to study the adsorption of [Au(AsS 3)] 2- on the surface of kaolinite.The correlation among structure,chemical bond and stability was discussed.Several models were selected with [Au(AsS 3)] 2- in different directions and sites.The results show that the models with gold on the edge of kaolinite basal layer contain pincerlike bond among gold and several oxygen atoms and form strong Au-O covalent bond,so these models are more stable than those with gold above or under the layer.The models with gold near to [AlO 2(OH) 4] octahedra are more stable than those with gold near to the vacancy without aluminium.These two stable tendencies in kaolinite-[Au(AsS 3)] 2- are stronger than that in kaolinite-Au systems.The interaction between [Au(AsS 3)] 2- and kaolinite is stronger than that between gold and kaolinite,and this interaction is strong enough to form the surface complexes.
基金supported by the National Basic Research Program of China(Grant No.2011CBA00106)the National Natural Science Foundation of China(Grant No.11074008)the Research Fund for the Doctoral Program of Higher Education,China(Grant No.20100001120006)
文摘We describe the fabrication of high performance YBa2Cu3O7-δ (YBCO) radio frequency (RF) superconducting quantum interference devices (SQUIDs), which were prepared on 5 mm×5 mm LaAlO3 (LAO) substrates by employing stepedge junctions (SEJs) and in flip-chip configuration with 12 mm×12 mm resonators. The step in the substrate was produced by Ar ion etching with step angles ranging from 47° to 61°, which is steep enough to ensure the formation of grain boundaries (GBs) at the step edges. The YBCO film was deposited using the pulsed laser deposition (PLD) technique with a film thickness half of the height of the substrate step. The inductance of the SQUID washer was designed to be about 157 pH. Under these circumstances, high performance YBCO RF SQUIDs were successfully fabricated with a typical flux-voltage transfer ratio of 83 mV/φ0, a white flux noise of 29 μφ0/√Hz, and the magnetic field sensitivity as high as 80 fT/√Hz. These devices have been applied in magnetocardiography and geological surveys.
基金The Ministry of Science and Higher Education of the Russian Federation(Agreement with Zelinsky Institute of Organic Chemistry RAS No 075-15-2020-803).
文摘The work addresses to the study of the molecular and crystal structure and properties of a new energyintensive compound 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine(NBTAT),first obtained by the authors in 2020.NBTAT compound crystallizes in the monoclinic system,space group P2(1)/n,density at room temperature 1.939 g/cm^(3).The energies of crystal packing and pairwise intermolecular interactions in NBTAT and its unnitrated analogue BTAT were calculated,and their comparative analysis was carried out.The enthalpy of formation of NBTAT molecules was calculated by quantum-chemical methods using Gaussian 09,and the enthalpy of formation of NBTAT in the solid phase(618 kJ/mol)was estimated.The energy capabilities of NBTAT as an oxidizer of solid composite propellants are estimated.It is shown that in metal-free compositions NBTAT is significantly superior to ammonium perchlorate(AP),dinitramide ammonium salt(ADN),HMX,BTAT at all stages of rocket systems,and is comparable to the superdense CL-20 yielding to the latter at the lower stages and slightly winning at the upper stages.
基金supported by the National Natural Science Foundation of China (Grant No.10674019)
文摘The improvement on the calculation of anti-Stokes energy transfer rate is studied in the present work. The additional proportion coefficient between Stokes and anti-Stokes light intensities of quantum Raman scattering theory as compared with the classical Raman theory is introduced to successfully describe the anti-Stokes energy transfer. The theoretical formula for the improvement on the calculation of anti-Stokes energy transfer rate is derived for the first time in this study. The correctness of introducing coefficient exp{△E/kT} from well-known Raman scatter theory is demonstrated also. Moreover, the experimental lifetime measurement in Er0.01YbxY1-0.01-xVO4 crystal is performed to justify the validity of our important improvement in the original phonon-assisted energy transfer theory for the first time.
文摘The structural characteristics of different alkoxides of Y. Ba and Cu are studied with quantum chemi-cal CNDO /2 calculations. The relative hydrolysis rate coefficients k_M of them are obtained according tothe relationship between frontier orbitals and organic chemical reactions. Based on the above results. properexperimental conditions for the preparation of homogeneous ultra-purity. submicro high-T_cYBa_2Cu_3O_(7-δ) superconducting powders are proposed.
文摘In this paper, we evaluate semiempirical methods (AM1, PM3, and ZINDO), HF and DFT (B3LYP) in different basis sets to determine which method best describes the sign and magnitude of the geometrical parameters of artemisinin in the region of the endoperoxide ring compared to crystallographic data. We also classify these methods using statistical analysis. The results of PCA were based on three main components, explaining 98.0539% of the total variance, for the geometrical parameters C3O13, O1O2C3, O13C12C12a, and O2C3O13C12. The DFT method (B3LYP) corresponded well with the experimental data in the hierarchical cluster analysis (HCA). The experimental and theoretical angles were analyzed by simple linear regression, and statistical parameters (correlation coefficients, significance, and predictability) were evaluated to determine the accuracy of the calculations. The statistical analysis exhibited a good correlation and high predictive power for the DFT (B3LYP) method in the 6-31G** basis set.
文摘EPR raised fundamental problems of non-locality (NL) in the case of entangled states (ES) 82 years ago. These problems were not solved until now. EPR and their followers used and would continue to use calculation methods that were available at that time. However, we can easily explain this observable NL as a trivial result of conservation laws (CL) within modern quantum mechanics (MQM). But application of CL requires materialistic descriptions of reality in a micro world in contrast to so-called quantum measurement theory (QMT), which was created mainly in the times of EPR and is widely accepted until now. We have to use a materialistic description, just as many physicists who actually work with high precision do by default. In this article, practical examples are given for real, precise measurements of wave functions of molecules and crystals, which, of course, were not known to EPR and were not noticed by their followers. We should acknowledge that QMT is merely an unneeded complication of simple relations of MQM. NL is the seeming result of these complications.
文摘Sodium 3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanide C7H5N2NaO5 (I) has been isolated as the only product of the reaction of nitrosation of methylphloroglucinol. The structure of the titled compound has been determined from single crystal X-ray diffraction data. The hydrated C7H5N2NaO52.5H2O crystallizes in the monoclinic space group C2/c, with a(?) 16.408(3);b(?) 12.446(3);c(?) 13.716(3);(o) 126.34(3). The planar organic anion exists in a triketo-dihydroxyimino form with the C–O and C–N distances from 1.220(2) to 1.271(2)?? and from 1.292(2) to 1.293?? respectively. In the IR spectrum of I, the sharp absorption band occurred at 1681 cm-1 due to C=O stretching indicating the strong H-interactions. The correlations of theoretical (DFT-B3LYP/aug-cc-pVDZ) and experimental UV-vis absorption spectra in neutral and alkaline ethanolic solutions showed the existence of hydroxyimino-nitroso tautomerism while ionization of I.
基金financial support from the German Ministry of Education and Research (Center for Innovation Competence program, Grant No. 03Z1HN31)the Thuringian Ministry for Education, Science and Culture (Research group Spacetime, Grant No. 11027-514)+1 种基金the Deutsche Forschungsgemeinschaft (Grant No. NO462/6-1)the German-Israeli Foundation for Scientific Research and Development (Grant No. 1157-127.14/ 2011)
文摘Multipartite entangled states like the W-class are of growing interest since they exhibit a variety of possible applications ranging from quantum computation to genuine random number generation. Here, we present a universal setup to generate high-order single photon W-states based on three-dimensional integrated-photonic waveguide struc- tures. Additionally, we present a novel method to charac- terize the device's unitary by means of classical light only.