Solid state ^(13)C NMR spectra of a series of naphthol-1 and naphthol-2-arylazo--deriva- tives were studied and compared with respective results in solutions.Signals of carbon nuclei of naphthalene ring were assigned....Solid state ^(13)C NMR spectra of a series of naphthol-1 and naphthol-2-arylazo--deriva- tives were studied and compared with respective results in solutions.Signals of carbon nuclei of naphthalene ring were assigned.Tautomeric forms of compounds were determined.It was shown that 4-(p-NO_2C_6H_4)-azonaphthol-1 and 1-(p-NO_2C_6H_4)-azonaphthol-2 in solid state existed ex- clusively in quinohydrazone form.The other two compounds——1-(C_6F_5)-azonaphthol-2 and 2-(p- CH_3C_6H_4)-azonaphthol-1 in solid state were not found in the form of individual tautomeric mixtures but in respective tautomeric equilibrium form.Thus,during transition from liquid to solid state, the tautomeric equilibrium was practically unchanged.In solid state it was found that rotation around aryl-N bond was hindered in the time scale of NMR spectroscopy.展开更多
During the underground mining of coal resources,overlying rocks on the roof of excavated tunnels will be destroyed due to ground pressure,and as a result,part of them will break and fall into the tunnels.How to determ...During the underground mining of coal resources,overlying rocks on the roof of excavated tunnels will be destroyed due to ground pressure,and as a result,part of them will break and fall into the tunnels.How to determine the distribution of fractured areas and fissures presents a major problem for preserving the overlying aquifer.展开更多
The struetural effect of the conjugative system(C)with carbonyl-imino bridges has been studied.The results show that:In the conjugated system(C),there is no electronic absorption peak attributable to the whole system,...The struetural effect of the conjugative system(C)with carbonyl-imino bridges has been studied.The results show that:In the conjugated system(C),there is no electronic absorption peak attributable to the whole system,but there are three π-π* bands each nt which displays chacactecistics of its own independently.These indicate that the two bridges-carbonyl-and-imino-can block the tlanSmlSSion of the conjngative polarization of the whole system,so as to form three segments,this is verified by means of chemical synthesis and degradation.展开更多
Electrolyte electroreflectance (EER) has been widely employed to investigate the electronic energy band structure and related physical properties of semiconductors. The electrolyte electroreflectance (EER) method comb...Electrolyte electroreflectance (EER) has been widely employed to investigate the electronic energy band structure and related physical properties of semiconductors. The electrolyte electroreflectance (EER) method combined with electrochemical anodic dissolution was used to study GaAs/GaAlAs multilayer structural materials. According to variation of the EER spectra during anodic dissolution the characteristics of GaAs/GaAlAs multilayer structural materials such as properties of the interface, p-n junction positions and Al content profiles were obtained.展开更多
Anti-phase domain defects easily form in the in-plane GaAs nanowires(NWs)grown on CMOS-compatiblegroup IV substrates,which makes it difficult to obtain GaAs NWs with a designed length and also leads to asignificant li...Anti-phase domain defects easily form in the in-plane GaAs nanowires(NWs)grown on CMOS-compatiblegroup IV substrates,which makes it difficult to obtain GaAs NWs with a designed length and also leads to asignificant limitation in the growth of high-quality in-plane GaAs NW networks on such substrates.Here,wereport on the selective area growth of anti-phase domain-free in-plane GaAs NWs and NW networks on Ge(111)substrates.Detailed structural studies confirm that the GaAs NW grown using a large pattern period and GaAsNW networks grown by adding the Sb are both high-quality pure zinc-blende single crystals free of stackingfaults,twin defects,and anti-phase domain defects.Room-temperature photoluminescence measurements show asubstantial improvement in crystal quality and good consistency and uniformity of the GaAs NW networks.Ourwork provides useful insights into the controlled growth of high-quality anti-phase domain-defects-free in-planeIII-V NWs and NW networks.展开更多
The increasing demand in the diverse device applications of transparent conducting oxides （TCOs） requires synthesis of new TCOs of n- or p-type conductivity. This article is about materials engineering of ZnO-SnO2- ...The increasing demand in the diverse device applications of transparent conducting oxides （TCOs） requires synthesis of new TCOs of n- or p-type conductivity. This article is about materials engineering of ZnO-SnO2- In2O3-Ga2O3 to synthesize powders of the quaternary compound Zn2-xSn1-xlnxGaxO4-δ in the stoichiometry of x = 0.2, 0.3, and 0.4 by solid state reaction at 1275℃. Lattice parameters were determined by X-ray diffraction （XRD） technique and solubility of In3＋ and Ga3＋ in spinel Zn2SnO4 was found at 1275℃. The solubility limit of In3＋ and Ga3＋ in Zn2SnO4 is found at below x = 0.4. The optical transmittance approximated by the UV-Vis reflectance spectra showed excellent characteristics while optical band gap was consistent across 3.2 eV with slight decrease along increasing x value. Carrier mobility of the species was considerably higher than the older versions of zinc stannate spinel co-substitutions whereas the carrier concentrations were moderate.展开更多
Gaseous detonation propagating in a toroidal chamber was numerically studied for hydrogen/oxygen/nitrogen mixtures. The numerical method used is based on the three-dimensional Euler equations with detailed finiterate ...Gaseous detonation propagating in a toroidal chamber was numerically studied for hydrogen/oxygen/nitrogen mixtures. The numerical method used is based on the three-dimensional Euler equations with detailed finiterate chemistry. The results show that the calculated streak picture is in qualitative agreement with the picture recorded by a high speed streak camera from published literature. The three-dimensional flow field induced by a continuously rotating detonation was visualized and distinctive features of the rotating detonations were clearly depicted. Owing to the unconfined character of detonation wavelet, a deficit of detonation parameters was observed. Due to the effects of wall geometries, the strength of the outside detonation front is stronger than that of the inside portion. The detonation thus propagates with a constant circular velocity. Numerical simulation also shows three-dimensional rotating detonation structures, which display specific feature of the detonation- shock combined wave. Discrete burning gas pockets are formed due to instability of the discontinuity. It is believed that the present study could give an insight into the interest- ing properties of the continuously rotating detonation, and is thus beneficial to the design of continuous detonation propulsion systems.展开更多
Two near-vertical deep seismic reflection profiles (140km-long, 24-fold) were completed in the 1679 Sanhe-Pinggu earthquake (M8.0) region. The profiles ran through the Xiadian fault and the Ershilichangshan fault. The...Two near-vertical deep seismic reflection profiles (140km-long, 24-fold) were completed in the 1679 Sanhe-Pinggu earthquake (M8.0) region. The profiles ran through the Xiadian fault and the Ershilichangshan fault. The profiling result shows that the crust in this region is divided into the upper crust, the lower crust and the crust-mantle transitional zone by two powerful laminated reflectors: one at the two-way travel-time of about 7.0s (21km), the other at about 11.0～12.5s (33～37km). Crustal structure varies significantly in vertical direction. The shallow part is characterized by obvious stratification, multilayers and complexity. The upper crust on the whole features reflection “transparency”, while the lower crust features distinct reflectivity. Crustal structure also varies a lot in the lateral direction. The main fracture in this region is the deep fault under the Xiadian fault. This deep fault is steeply inclined (nearly vertical), and is supposed to be the causative fault of the Sanhe-Pinggu M8.0 earthquake. The two profiles respectively reveal the existence of local strong reflectivity in the lower crust and the lower part of the upper crust, which is assumed to be a dike or rock mass formed by the upwelling and cooling down of materials from the upper mantle. Magmatic activity in this part brought about differences in regional stress distribution, which then gave rise to the formation of the deep fault. That is supposed to be the deep structural setting for the Sanhe-Pinggu M8.0 earthquake.展开更多
In the paper,the structures of the crystalline 3,4-polyisoprene(3,4-PI) which was first synthesized in our institute,were investigated by using Wide Angle X-ray Diffraction(WAXD);Small Angle X-ray Scattering(SAXS)and ...In the paper,the structures of the crystalline 3,4-polyisoprene(3,4-PI) which was first synthesized in our institute,were investigated by using Wide Angle X-ray Diffraction(WAXD);Small Angle X-ray Scattering(SAXS)and Laue photography in various polymerization conditions and elongate ratios.It was found that reducing reaction velocity was favourable for crystalline capacity.The polymeric structures were dependent mainly on nitrogen electron donor.The degree of crystallinity and long period were increased with elongate ratio,but crystalline size was decreased.The polymers used in the work belong to inhomogeneous particulate system.The particulate radii were between 35-164A.展开更多
The reduction process of Eu2O3 on TiO2 and other supports is investigated in detail by Mossbauer spectroscopy. The reducibility of Eu2O3 is greatly enhanced when it is supported on a surface of support. This is due to...The reduction process of Eu2O3 on TiO2 and other supports is investigated in detail by Mossbauer spectroscopy. The reducibility of Eu2O3 is greatly enhanced when it is supported on a surface of support. This is due to the solid-solid interaction between the oxide and the support.展开更多
A polysaccharide,PS(1),has been isolated from the pollen of papaver somniferum.PS(1)is a highly branched arabinogalactan,which,mainly contains α—L—arabinofuranosyl(1→)and(3,6→1)— β—D—galactopyranosyl residues...A polysaccharide,PS(1),has been isolated from the pollen of papaver somniferum.PS(1)is a highly branched arabinogalactan,which,mainly contains α—L—arabinofuranosyl(1→)and(3,6→1)— β—D—galactopyranosyl residues.We also studied the circular dichroism and immunoactivity of PS(1).展开更多
In order to provide scientific information on the prevention and treatment of silicosis,studies about changes of silicotic collagen in lungs were carried out. In this paper, we present experiments about the structural...In order to provide scientific information on the prevention and treatment of silicosis,studies about changes of silicotic collagen in lungs were carried out. In this paper, we present experiments about the structural changes of collagen in silicotic lungs of rats and patients. These included electron microscopy, circular dichroism and infrared spectroscopy studies of collagen fibers. The results indicated that fibers of silicotic collagen were shorter in length, smaller in diameter and decreased in α-helix content. The -Si-O-R- group and -OH group were found increased and -C-C- backbone shortened. The increase of -Si-O-R-group indicated that silica formed linking bridges between collagens which may be the cause of progressive enlargement of nodules展开更多
Infrared spectra of (n-C_9H_(19)NH_3)_2CuCl_4 in three solid phases were investigated. It was found that the phase transition at T_(cl)(25℃) arises from the change of the interaction and packing structure of the chai...Infrared spectra of (n-C_9H_(19)NH_3)_2CuCl_4 in three solid phases were investigated. It was found that the phase transition at T_(cl)(25℃) arises from the change of the interaction and packing structure of the chain. The phase transition at T_(c2)(34℃)is related to the change of a partial conformational order-disorder. The GTC or GTG' and small concentration of TG structure near CH_3 group exist in phase Ⅲ (above 38℃).展开更多
The coordination compounds,{Cu[CH_3C_6H_4N(CH_2COO)_2]}.2H_2O and {Cu[CH_3OC_6H_4N(CH_2COO)_2]}.2H_2O,have been prepared and its crystal struc- tures determined.The final discrepancy factors are R=0.052,R_w=0.061 for ...The coordination compounds,{Cu[CH_3C_6H_4N(CH_2COO)_2]}.2H_2O and {Cu[CH_3OC_6H_4N(CH_2COO)_2]}.2H_2O,have been prepared and its crystal struc- tures determined.The final discrepancy factors are R=0.052,R_w=0.061 for (I)and R=0.052,R_w=0.039 for(Ⅱ).The geometry of the coordination poly- hedron with Cu(Ⅱ)is a distorted tetragonal pyramid for(Ⅰ)and an unsym- metrical and extended tetragonal bipyramid for(Ⅱ),respectively.The re- sults of EHMO calculations indicate that the ligand mainly provided the field with very few of its electrons being coordinated to the central atom.展开更多
Spin-unrestricted localized INDO method was used to calculate the electronic structure of rare earth cluster Sc(Sc_6Cl_(12)Co).Based on the analysis of the composition of the molecular orbitals and bond orders,it was ...Spin-unrestricted localized INDO method was used to calculate the electronic structure of rare earth cluster Sc(Sc_6Cl_(12)Co).Based on the analysis of the composition of the molecular orbitals and bond orders,it was pointed out that the interstitial transition metal atom Co in the octahedral Sc skeleton forms strong covalent bond with six Sc atoms and the bonding of Sc- Cl is mainly ionic in character.There are nine valence molecular orbitals in the cluster.展开更多
The polybutylaldehyde obtained by plasma polymerization was investigated by means of IR, X-ray diffraction, GC-MS, elementary analysis, TEM, electron diffraction and contact angle measurements etc. The results showed ...The polybutylaldehyde obtained by plasma polymerization was investigated by means of IR, X-ray diffraction, GC-MS, elementary analysis, TEM, electron diffraction and contact angle measurements etc. The results showed that the polymer formed in plasma is amorphous crosslinked polymer, and its backbone is made of carbon atoms. The surface energy of the polymer film is independent of the polymerization conditions. No addition reaction has taken place in the carbonyl group of butylaldehyde in the plasma condition. The result of the wettability measurements showed that the polymer film is generally hydrophobic and the surface energy of the film is about 41 dyn/cm, in which the dispersion force contribution is the majority. The electron diffraction proved that some crystal substance, even the single crystals were present in the polymer. X-ray diffraction also proved the presence of crystal and showed about 15% crystaUinity fraction.展开更多
The magnetic structure of the spin-chain antiferromagnet SrCo2 V208 is determined by single-crystal neutron diffraction experiment. The system undergoes a long-range magnetic order below the critical temperature TN=4....The magnetic structure of the spin-chain antiferromagnet SrCo2 V208 is determined by single-crystal neutron diffraction experiment. The system undergoes a long-range magnetic order below the critical temperature TN=4.96 K. The moment of 2.16#B per Co at 1.6K in the screw chain running along the c axis Mternates in the c axis. The moments of neighboring screw chains are arranged antiferromagnetically along one in-plane axis and ferromagnetieally Monk the other in-plane axis. This magnetic configuration breaks the four-fold symmetry of the tetragonM crystal structure and leads to two equally populated magnetic twins with the antiferromagnetic vector in the a or b axis. The very similar magnetic state to the isostructural BaCo2 V~ 08 warrants SrCo2 V2 08 as another interesting half-integer spin-chain antiferromagnet for investigation on quantum antiferromagnetism.展开更多
The system of LiH-LiF-P_2O_5 ionic conductor glass is prepared in neutral atmosphere and glass -forming region is given. The structure and coor- dination of glass are analyzed by IR spectra. Raman spectra and RDF(r). ...The system of LiH-LiF-P_2O_5 ionic conductor glass is prepared in neutral atmosphere and glass -forming region is given. The structure and coor- dination of glass are analyzed by IR spectra. Raman spectra and RDF(r). The result indicates that the (PO_4), (PO_3F) and (LiF_4) tetrahedra are basical structure units of glass network and the coordina- tion number of Li is 4. The coordination number of P is 4. The glass random network structure model is given. The study on structure shows that Li^+, H^- and partial F^- are charge carriers in glass system.展开更多
The localized molecular orbitals for typical bowl-shaped circulenes are obtained by the use of INDO-LMO method. It is found that these bowl-shaped circulenes with strained π-electron systems are still aromatic and th...The localized molecular orbitals for typical bowl-shaped circulenes are obtained by the use of INDO-LMO method. It is found that these bowl-shaped circulenes with strained π-electron systems are still aromatic and the rim π-bonds with larger localization form reactive regions for formation of buckminsterfullerene.展开更多
The behavior of chloride adsorbed on Ag(100) electrode has been studied using chronoamperometric technique, and the structural transition of chloride layer has been confirmed.
基金The project was supported by the National Natural Science Foundation of China.
文摘Solid state ^(13)C NMR spectra of a series of naphthol-1 and naphthol-2-arylazo--deriva- tives were studied and compared with respective results in solutions.Signals of carbon nuclei of naphthalene ring were assigned.Tautomeric forms of compounds were determined.It was shown that 4-(p-NO_2C_6H_4)-azonaphthol-1 and 1-(p-NO_2C_6H_4)-azonaphthol-2 in solid state existed ex- clusively in quinohydrazone form.The other two compounds——1-(C_6F_5)-azonaphthol-2 and 2-(p- CH_3C_6H_4)-azonaphthol-1 in solid state were not found in the form of individual tautomeric mixtures but in respective tautomeric equilibrium form.Thus,during transition from liquid to solid state, the tautomeric equilibrium was practically unchanged.In solid state it was found that rotation around aryl-N bond was hindered in the time scale of NMR spectroscopy.
基金supported by the State Key Program of National Natural Science of China(Grant No.41130637)
文摘During the underground mining of coal resources,overlying rocks on the roof of excavated tunnels will be destroyed due to ground pressure,and as a result,part of them will break and fall into the tunnels.How to determine the distribution of fractured areas and fissures presents a major problem for preserving the overlying aquifer.
文摘The struetural effect of the conjugative system(C)with carbonyl-imino bridges has been studied.The results show that:In the conjugated system(C),there is no electronic absorption peak attributable to the whole system,but there are three π-π* bands each nt which displays chacactecistics of its own independently.These indicate that the two bridges-carbonyl-and-imino-can block the tlanSmlSSion of the conjngative polarization of the whole system,so as to form three segments,this is verified by means of chemical synthesis and degradation.
文摘Electrolyte electroreflectance (EER) has been widely employed to investigate the electronic energy band structure and related physical properties of semiconductors. The electrolyte electroreflectance (EER) method combined with electrochemical anodic dissolution was used to study GaAs/GaAlAs multilayer structural materials. According to variation of the EER spectra during anodic dissolution the characteristics of GaAs/GaAlAs multilayer structural materials such as properties of the interface, p-n junction positions and Al content profiles were obtained.
基金supported by the National Natural Science Foundation of China(Grant Nos.12374459,61974138,and 92065106)the Innovation Program for Quantum Science and Technology(Grant No.2021ZD0302400)+1 种基金the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDB0460000)the support from the Youth Innovation Promotion Association,Chinese Academy of Sciences(Grant Nos.2017156 and Y2021043)。
文摘Anti-phase domain defects easily form in the in-plane GaAs nanowires(NWs)grown on CMOS-compatiblegroup IV substrates,which makes it difficult to obtain GaAs NWs with a designed length and also leads to asignificant limitation in the growth of high-quality in-plane GaAs NW networks on such substrates.Here,wereport on the selective area growth of anti-phase domain-free in-plane GaAs NWs and NW networks on Ge(111)substrates.Detailed structural studies confirm that the GaAs NW grown using a large pattern period and GaAsNW networks grown by adding the Sb are both high-quality pure zinc-blende single crystals free of stackingfaults,twin defects,and anti-phase domain defects.Room-temperature photoluminescence measurements show asubstantial improvement in crystal quality and good consistency and uniformity of the GaAs NW networks.Ourwork provides useful insights into the controlled growth of high-quality anti-phase domain-defects-free in-planeIII-V NWs and NW networks.
文摘The increasing demand in the diverse device applications of transparent conducting oxides （TCOs） requires synthesis of new TCOs of n- or p-type conductivity. This article is about materials engineering of ZnO-SnO2- In2O3-Ga2O3 to synthesize powders of the quaternary compound Zn2-xSn1-xlnxGaxO4-δ in the stoichiometry of x = 0.2, 0.3, and 0.4 by solid state reaction at 1275℃. Lattice parameters were determined by X-ray diffraction （XRD） technique and solubility of In3＋ and Ga3＋ in spinel Zn2SnO4 was found at 1275℃. The solubility limit of In3＋ and Ga3＋ in Zn2SnO4 is found at below x = 0.4. The optical transmittance approximated by the UV-Vis reflectance spectra showed excellent characteristics while optical band gap was consistent across 3.2 eV with slight decrease along increasing x value. Carrier mobility of the species was considerably higher than the older versions of zinc stannate spinel co-substitutions whereas the carrier concentrations were moderate.
基金supported by the National Natural Science Foundation of China (10872096)the Open Fund of State Key Laboratory of Explosion Science and Technology, Beijing University of Science and Technology (KFJJ09-13)
文摘Gaseous detonation propagating in a toroidal chamber was numerically studied for hydrogen/oxygen/nitrogen mixtures. The numerical method used is based on the three-dimensional Euler equations with detailed finiterate chemistry. The results show that the calculated streak picture is in qualitative agreement with the picture recorded by a high speed streak camera from published literature. The three-dimensional flow field induced by a continuously rotating detonation was visualized and distinctive features of the rotating detonations were clearly depicted. Owing to the unconfined character of detonation wavelet, a deficit of detonation parameters was observed. Due to the effects of wall geometries, the strength of the outside detonation front is stronger than that of the inside portion. The detonation thus propagates with a constant circular velocity. Numerical simulation also shows three-dimensional rotating detonation structures, which display specific feature of the detonation- shock combined wave. Discrete burning gas pockets are formed due to instability of the discontinuity. It is believed that the present study could give an insight into the interest- ing properties of the continuously rotating detonation, and is thus beneficial to the design of continuous detonation propulsion systems.
文摘Two near-vertical deep seismic reflection profiles (140km-long, 24-fold) were completed in the 1679 Sanhe-Pinggu earthquake (M8.0) region. The profiles ran through the Xiadian fault and the Ershilichangshan fault. The profiling result shows that the crust in this region is divided into the upper crust, the lower crust and the crust-mantle transitional zone by two powerful laminated reflectors: one at the two-way travel-time of about 7.0s (21km), the other at about 11.0～12.5s (33～37km). Crustal structure varies significantly in vertical direction. The shallow part is characterized by obvious stratification, multilayers and complexity. The upper crust on the whole features reflection “transparency”, while the lower crust features distinct reflectivity. Crustal structure also varies a lot in the lateral direction. The main fracture in this region is the deep fault under the Xiadian fault. This deep fault is steeply inclined (nearly vertical), and is supposed to be the causative fault of the Sanhe-Pinggu M8.0 earthquake. The two profiles respectively reveal the existence of local strong reflectivity in the lower crust and the lower part of the upper crust, which is assumed to be a dike or rock mass formed by the upwelling and cooling down of materials from the upper mantle. Magmatic activity in this part brought about differences in regional stress distribution, which then gave rise to the formation of the deep fault. That is supposed to be the deep structural setting for the Sanhe-Pinggu M8.0 earthquake.
文摘In the paper,the structures of the crystalline 3,4-polyisoprene(3,4-PI) which was first synthesized in our institute,were investigated by using Wide Angle X-ray Diffraction(WAXD);Small Angle X-ray Scattering(SAXS)and Laue photography in various polymerization conditions and elongate ratios.It was found that reducing reaction velocity was favourable for crystalline capacity.The polymeric structures were dependent mainly on nitrogen electron donor.The degree of crystallinity and long period were increased with elongate ratio,but crystalline size was decreased.The polymers used in the work belong to inhomogeneous particulate system.The particulate radii were between 35-164A.
文摘The reduction process of Eu2O3 on TiO2 and other supports is investigated in detail by Mossbauer spectroscopy. The reducibility of Eu2O3 is greatly enhanced when it is supported on a surface of support. This is due to the solid-solid interaction between the oxide and the support.
文摘A polysaccharide,PS(1),has been isolated from the pollen of papaver somniferum.PS(1)is a highly branched arabinogalactan,which,mainly contains α—L—arabinofuranosyl(1→)and(3,6→1)— β—D—galactopyranosyl residues.We also studied the circular dichroism and immunoactivity of PS(1).
文摘In order to provide scientific information on the prevention and treatment of silicosis,studies about changes of silicotic collagen in lungs were carried out. In this paper, we present experiments about the structural changes of collagen in silicotic lungs of rats and patients. These included electron microscopy, circular dichroism and infrared spectroscopy studies of collagen fibers. The results indicated that fibers of silicotic collagen were shorter in length, smaller in diameter and decreased in α-helix content. The -Si-O-R- group and -OH group were found increased and -C-C- backbone shortened. The increase of -Si-O-R-group indicated that silica formed linking bridges between collagens which may be the cause of progressive enlargement of nodules
文摘Infrared spectra of (n-C_9H_(19)NH_3)_2CuCl_4 in three solid phases were investigated. It was found that the phase transition at T_(cl)(25℃) arises from the change of the interaction and packing structure of the chain. The phase transition at T_(c2)(34℃)is related to the change of a partial conformational order-disorder. The GTC or GTG' and small concentration of TG structure near CH_3 group exist in phase Ⅲ (above 38℃).
基金Subject supported by the Doctoral Foundation of National Education Commission of China
文摘The coordination compounds,{Cu[CH_3C_6H_4N(CH_2COO)_2]}.2H_2O and {Cu[CH_3OC_6H_4N(CH_2COO)_2]}.2H_2O,have been prepared and its crystal struc- tures determined.The final discrepancy factors are R=0.052,R_w=0.061 for (I)and R=0.052,R_w=0.039 for(Ⅱ).The geometry of the coordination poly- hedron with Cu(Ⅱ)is a distorted tetragonal pyramid for(Ⅰ)and an unsym- metrical and extended tetragonal bipyramid for(Ⅱ),respectively.The re- sults of EHMO calculations indicate that the ligand mainly provided the field with very few of its electrons being coordinated to the central atom.
文摘Spin-unrestricted localized INDO method was used to calculate the electronic structure of rare earth cluster Sc(Sc_6Cl_(12)Co).Based on the analysis of the composition of the molecular orbitals and bond orders,it was pointed out that the interstitial transition metal atom Co in the octahedral Sc skeleton forms strong covalent bond with six Sc atoms and the bonding of Sc- Cl is mainly ionic in character.There are nine valence molecular orbitals in the cluster.
基金Project sponsored by the National Natural Science Foundation of China.
文摘The polybutylaldehyde obtained by plasma polymerization was investigated by means of IR, X-ray diffraction, GC-MS, elementary analysis, TEM, electron diffraction and contact angle measurements etc. The results showed that the polymer formed in plasma is amorphous crosslinked polymer, and its backbone is made of carbon atoms. The surface energy of the polymer film is independent of the polymerization conditions. No addition reaction has taken place in the carbonyl group of butylaldehyde in the plasma condition. The result of the wettability measurements showed that the polymer film is generally hydrophobic and the surface energy of the film is about 41 dyn/cm, in which the dispersion force contribution is the majority. The electron diffraction proved that some crystal substance, even the single crystals were present in the polymer. X-ray diffraction also proved the presence of crystal and showed about 15% crystaUinity fraction.
基金Supported by the National Basic Research Program of China under Grant Nos 2012CB921700 and 2011CBA00112the National Natural Science Foundation of China under Grant Nos 11034012 and 11190024
文摘The magnetic structure of the spin-chain antiferromagnet SrCo2 V208 is determined by single-crystal neutron diffraction experiment. The system undergoes a long-range magnetic order below the critical temperature TN=4.96 K. The moment of 2.16#B per Co at 1.6K in the screw chain running along the c axis Mternates in the c axis. The moments of neighboring screw chains are arranged antiferromagnetically along one in-plane axis and ferromagnetieally Monk the other in-plane axis. This magnetic configuration breaks the four-fold symmetry of the tetragonM crystal structure and leads to two equally populated magnetic twins with the antiferromagnetic vector in the a or b axis. The very similar magnetic state to the isostructural BaCo2 V~ 08 warrants SrCo2 V2 08 as another interesting half-integer spin-chain antiferromagnet for investigation on quantum antiferromagnetism.
文摘The system of LiH-LiF-P_2O_5 ionic conductor glass is prepared in neutral atmosphere and glass -forming region is given. The structure and coor- dination of glass are analyzed by IR spectra. Raman spectra and RDF(r). The result indicates that the (PO_4), (PO_3F) and (LiF_4) tetrahedra are basical structure units of glass network and the coordina- tion number of Li is 4. The coordination number of P is 4. The glass random network structure model is given. The study on structure shows that Li^+, H^- and partial F^- are charge carriers in glass system.
文摘The localized molecular orbitals for typical bowl-shaped circulenes are obtained by the use of INDO-LMO method. It is found that these bowl-shaped circulenes with strained π-electron systems are still aromatic and the rim π-bonds with larger localization form reactive regions for formation of buckminsterfullerene.
文摘The behavior of chloride adsorbed on Ag(100) electrode has been studied using chronoamperometric technique, and the structural transition of chloride layer has been confirmed.
