The crystal structure of the title compound UO2(NO3)2[CH2(CH2)2CONC8H17] was determined by single-crystal X-ray diffraction. Crystal data: triclinic, space group P , a = 7.456(2), b = 8.371(2), c = 13.470(3) ? ?= 95.6...The crystal structure of the title compound UO2(NO3)2[CH2(CH2)2CONC8H17] was determined by single-crystal X-ray diffraction. Crystal data: triclinic, space group P , a = 7.456(2), b = 8.371(2), c = 13.470(3) ? ?= 95.66(1), ?= 94.64(2), ?= 102.67(2), C24H46N4O10U, Mr = 788.68, V = 811.7(3) ?, Dc = 1.613 g/cm3, Z = 1, F(000) = 390, ?= 5.052 mm-1, the final R = 0.0256 and wR = 0.0568 for 2826 observed reflections (I > 2(I)). The central uranyl ions are coordinated by six oxygen atoms. Two of them are from the carbonyl groups of N-octyl-a-pyrrolidone molecules, and the other four from two nitrate groups.展开更多
Two-dimensional transition metal dichalcogenides heterostructures have stimulated wide in- terest not only for the fundamental research, but also for the application of next generation electronic and optoelectronic de...Two-dimensional transition metal dichalcogenides heterostructures have stimulated wide in- terest not only for the fundamental research, but also for the application of next generation electronic and optoelectronic devices. Herein, we report a successful two-step chemical vapor deposition strategy to construct vertically stacked van der Waals epitaxial In2Se3/MoSe2 heterostructures. Transmission electron microscopy characterization reveals clearly that the In2Se3 has well-aligned lattice orientation with the substrate of monolayer MoSe2. Due to the interaction between the In2Se3 and MoSe2 layers, the heterostructure shows the quench- ing and red-shift of photoluminescence. Moreover, the current rectification behavior and photovoltaic effect can be observed from the heterostructure, which is attributed to the unique band structure alignment of the heterostructure, and is further confirmed by Kevin probe force microscopy measurement. The synthesis approach via van der Waals epitaxy in this work can expand the way to fabricate a variety of two-dimensional heterostructures for potential applications in electronic and optoelectronic devices.展开更多
The title compound (C 13 H 10 N 2OCl 2, M r = 281.13) was synthesized and its crystal structure was determined by X ray analysis. The crystal belongs to orthorhombic system, space group P22 12 1 with a = 4.589(1), b =...The title compound (C 13 H 10 N 2OCl 2, M r = 281.13) was synthesized and its crystal structure was determined by X ray analysis. The crystal belongs to orthorhombic system, space group P22 12 1 with a = 4.589(1), b = 9.725(1), c = 14.385(1), V = 642.0(7) 3, Z =2, D c =1.454Mg·m -3 , F(000) = 288, μ (Mo Kα ) = 0.493mm -1 , final R=0\^0466, wR= 0.1216 for 662 observable reflections with I>2σ(I ). In the crystal of the title compound, the molecule has a crystallographic two fold axis through C(1)-O(1) bond of the carbonyl group. The molecules in the crystal are linked together by a bifurcated N-H…O intermolecular hydrogen bond to form a ribbon extending along the a axis and the aromatic stock effect exists.展开更多
The molecular structure of N, N-bis ( 2-chloroethyl )-N'-isopropyl-N'-phenyl thioureido phosphoramide has been determined by X-ray diffraction method. The crystal(C_14H_23Cl_4N_4OPS) is monoclinic with space g...The molecular structure of N, N-bis ( 2-chloroethyl )-N'-isopropyl-N'-phenyl thioureido phosphoramide has been determined by X-ray diffraction method. The crystal(C_14H_23Cl_4N_4OPS) is monoclinic with space group P21/n,α=13. 398(2) , b= 10. 351(4), c= 14. 595(3) A, β= 101. 45(1)°, V=1983(2) A3 Mr=397. 31, Z=4, Dx=1. 34 g/cm3 , μ= 5. 17 cm-1, F(000) = 832 , R=0. 056 and Rω=0. 060 for 1856 reflections with I≥3σ(Ⅰ).The chemical shifts of the hydrogen atoms bonded to nitrogen atoms N (4) and N (33 are 10. 96 ppm and 7. 57 ppm respectively locating in the lower field. This abnormal situation can be explained by the formation of intramolecular and intermolecular hydrogen bonds. And the X-ray crystallographic analysis demonstrates the existence of the H-bonding six-membered ring in the structure.展开更多
The crystal structure of the title compound N,N-bisphenyl-3,6-diethyl-1,4- dihydro-s-tetrazine-1,4-dicarbonamide (C20H22N6O2, Mr = 378.44) has been prepared and determi- ned by single-crystal X-ray diffraction. The cr...The crystal structure of the title compound N,N-bisphenyl-3,6-diethyl-1,4- dihydro-s-tetrazine-1,4-dicarbonamide (C20H22N6O2, Mr = 378.44) has been prepared and determi- ned by single-crystal X-ray diffraction. The crystal is of orthorhombic, space group Pbca with a = 16.287(2), b = 11.347(4), c = 20.975(4) ? V = 3876.4(16) ?, Z = 8, Dc = 1.297 g/cm3, F(000) = 1600, m = 0.088 mm-1, MoKa radiation (l = 0.71073 ?. The structure was refined to R = 0.0337 and wR = 0.1038 for 1952 observed reflections with I > 2s(I). X-ray diffraction analysis reveals that two amide groups are located at the 1 and 4 positions, and the tetrazine ring itself shows a boat conformation.展开更多
The decay dynamics of N, N-dimethylthioacetamide after excitation to the S3（ππ＊） state was studied by using the resonance Raman spectroscopy and complete active space self- consistent field method calculations. T...The decay dynamics of N, N-dimethylthioacetamide after excitation to the S3（ππ＊） state was studied by using the resonance Raman spectroscopy and complete active space self- consistent field method calculations. The UV-absorption and vibrational spectra were as- signed. The A-band resonance Raman spectra were obtained in acetonitrile, methanol and water with the laser excitation wavelengths in resonance with the first intense absorption band to probe the Franck-Condon region structural dynamics. The CASSCF calculations were carried out to determine the excitation energies and optimized structures of the lower- lying singlet states and conical intersection point. The A-band structural dynamics and the corresponding decay mechanism were obtained by the analysis of the resonance Raman in- tensity pattern and the CASSCF calculated structural parameters. The major decay channel of S3,FC （ππ＊）→S3（ππ＊）/S1 （nπ＊）→S1（nπ＊） is proposed.展开更多
The bis(tributyltin) ester of succinic acid was synthesized by the reaction of disodium salt of succinic acid with tributyltin chloride in a molar ratio of 1:2. The crystal structure was determined by X-ray single-cry...The bis(tributyltin) ester of succinic acid was synthesized by the reaction of disodium salt of succinic acid with tributyltin chloride in a molar ratio of 1:2. The crystal structure was determined by X-ray single-crystal diffraction. It belongs to orthorhombic with space group Pccn, a = 20.949(3), b = 17.470(3), c = 20.345(3) Angstrom, V = 7446(2) Angstrom(3), Z = 8, D-c = 1.242 g/cm(3), mu = 1.365 mm(-1), F(000) = 2864, R = 0.0544 and wR = 0.1417. The tin atom is of five-coordination in a trigonal bipyramidal structure by bridging two carboxylate groups in different directions and the resulting structure which contains straight twist large ring channels along the axes of a, b and c is a three-dimensional framework polymer containing two different tin atoms.展开更多
Mononuclear complex {[Cu(N-men)2(cda)2]·[Cu(N-men)2]-(ClO4)2} was synthesized by sodium carbamyldicyanomethanide Na(cda), N-methylethylenediamine and hydrate copper perchlorate. The crystal belongs to the triclin...Mononuclear complex {[Cu(N-men)2(cda)2]·[Cu(N-men)2]-(ClO4)2} was synthesized by sodium carbamyldicyanomethanide Na(cda), N-methylethylenediamine and hydrate copper perchlorate. The crystal belongs to the triclinic system, space group P 1 with a = 7.229(2), b = 8.114(2), c = 15.936(4) A, α = 80.511(4), β = 78.993(4), r= 72.118(4)°, V = 867.6(3) A3, Z = 1, C20H44Cl2Cu2N14O10, Mr = 838.68, Dc = 1.605 g/cm3, F(000) = 434 and μ = 1.449 mm-1. The structure was refined to R = 0.0480 and wR = 0.1289 for 2503 observed reflections (I > 2σ(I)). In the complex there exist two kinds of coordination models for Cu (II) ions. One is that the Cu (II) ion is coordinated by four nitrogen atoms which are from two N-men molecules, and a slightly distorted square planar coordinate environment is formed around the Cu (II) ion; the other is that the Cu (II) ion is coordinated by six nitrogen atoms, of which four are from two N-men molecules and the left from nitrile groups, resulting in a distorted octahedron around the Cu (II) ion. The deposition number of the crystal at CCDC is 161868.展开更多
The structure of the title compound consisting of N,N-1,3-dibenzyl-benzimidazole ion, Cl- anion and hydrate was determined by X-ray diffraction method. It crystallizes in the triclinic system, space group P with a = 9...The structure of the title compound consisting of N,N-1,3-dibenzyl-benzimidazole ion, Cl- anion and hydrate was determined by X-ray diffraction method. It crystallizes in the triclinic system, space group P with a = 9.320(2), b = 9.850(2), c = 11.510(2) ? = 68.75(3), = 80.57(3), = 70.20(3)? C21H19ClN2H2O, Mr = 352.85, V = 925.6(3) 3, Z = 2, Dc = 1.266 g/cm3, F(000) = 372, = 0.217 mm-1, R = 0.0452 and wR = 0.1372. The total reflections were 3462 and 3244 (Rint = 0.0206) were independent, of which 1666 were observed with I > 2s(I). The planes of benzyl group are nearly perpendicular to each other. The water molecules with Cl-anions and C(8) atom are involved in hydrogen bonds and interactions, and - stacking interaction exists obviously between the adjacent phenyl and imidazole rings. The title complex forms a three-dimensional network throughout the structure through these hydrogen bonds and interactions.展开更多
The title complex was obtained by reaction of hydrated neodymium(Ⅲ) nitrate with N,N-disalicyclideneethylenediamine in DMSO. The complex [Nd(C_6H_4OHCHNC_2H_4NCHC_6H_4OH)(NO_3)_3(CH_3SOCH_3)] crystallizes in monoclin...The title complex was obtained by reaction of hydrated neodymium(Ⅲ) nitrate with N,N-disalicyclideneethylenediamine in DMSO. The complex [Nd(C_6H_4OHCHNC_2H_4NCHC_6H_4OH)(NO_3)_3(CH_3SOCH_3)] crystallizes in monoclinic system, space group- P2_1/n, a=9.663(2), b=16.610(6),c=16.322(5),β=102.77(2)°,V=2555(3),M_r=676.71,Z=4,Dx=1.759 gcm-3. The coordination number of Nd(Ⅲ) is 9 with the geometry of a monocapped square antiprism.All of coordination atoms are oxygen atoms from three bidentate nitrate groups, two dischiff base molecules and one DMSO molecule.展开更多
基金This work was supported by the National Natural Science Foundation of China and the funds of the Key Laboratory of Organic Syntheses of Jiansu Province
文摘The crystal structure of the title compound UO2(NO3)2[CH2(CH2)2CONC8H17] was determined by single-crystal X-ray diffraction. Crystal data: triclinic, space group P , a = 7.456(2), b = 8.371(2), c = 13.470(3) ? ?= 95.66(1), ?= 94.64(2), ?= 102.67(2), C24H46N4O10U, Mr = 788.68, V = 811.7(3) ?, Dc = 1.613 g/cm3, Z = 1, F(000) = 390, ?= 5.052 mm-1, the final R = 0.0256 and wR = 0.0568 for 2826 observed reflections (I > 2(I)). The central uranyl ions are coordinated by six oxygen atoms. Two of them are from the carbonyl groups of N-octyl-a-pyrrolidone molecules, and the other four from two nitrate groups.
文摘Two-dimensional transition metal dichalcogenides heterostructures have stimulated wide in- terest not only for the fundamental research, but also for the application of next generation electronic and optoelectronic devices. Herein, we report a successful two-step chemical vapor deposition strategy to construct vertically stacked van der Waals epitaxial In2Se3/MoSe2 heterostructures. Transmission electron microscopy characterization reveals clearly that the In2Se3 has well-aligned lattice orientation with the substrate of monolayer MoSe2. Due to the interaction between the In2Se3 and MoSe2 layers, the heterostructure shows the quench- ing and red-shift of photoluminescence. Moreover, the current rectification behavior and photovoltaic effect can be observed from the heterostructure, which is attributed to the unique band structure alignment of the heterostructure, and is further confirmed by Kevin probe force microscopy measurement. The synthesis approach via van der Waals epitaxy in this work can expand the way to fabricate a variety of two-dimensional heterostructures for potential applications in electronic and optoelectronic devices.
基金supported by the foundation of Tianjin Scientific Committee(003601711)
文摘The title compound (C 13 H 10 N 2OCl 2, M r = 281.13) was synthesized and its crystal structure was determined by X ray analysis. The crystal belongs to orthorhombic system, space group P22 12 1 with a = 4.589(1), b = 9.725(1), c = 14.385(1), V = 642.0(7) 3, Z =2, D c =1.454Mg·m -3 , F(000) = 288, μ (Mo Kα ) = 0.493mm -1 , final R=0\^0466, wR= 0.1216 for 662 observable reflections with I>2σ(I ). In the crystal of the title compound, the molecule has a crystallographic two fold axis through C(1)-O(1) bond of the carbonyl group. The molecules in the crystal are linked together by a bifurcated N-H…O intermolecular hydrogen bond to form a ribbon extending along the a axis and the aromatic stock effect exists.
文摘The molecular structure of N, N-bis ( 2-chloroethyl )-N'-isopropyl-N'-phenyl thioureido phosphoramide has been determined by X-ray diffraction method. The crystal(C_14H_23Cl_4N_4OPS) is monoclinic with space group P21/n,α=13. 398(2) , b= 10. 351(4), c= 14. 595(3) A, β= 101. 45(1)°, V=1983(2) A3 Mr=397. 31, Z=4, Dx=1. 34 g/cm3 , μ= 5. 17 cm-1, F(000) = 832 , R=0. 056 and Rω=0. 060 for 1856 reflections with I≥3σ(Ⅰ).The chemical shifts of the hydrogen atoms bonded to nitrogen atoms N (4) and N (33 are 10. 96 ppm and 7. 57 ppm respectively locating in the lower field. This abnormal situation can be explained by the formation of intramolecular and intermolecular hydrogen bonds. And the X-ray crystallographic analysis demonstrates the existence of the H-bonding six-membered ring in the structure.
基金the NNSFC (No. 20272053) and Science and Technology Bureau (011101937) of Zhejiang province
文摘The crystal structure of the title compound N,N-bisphenyl-3,6-diethyl-1,4- dihydro-s-tetrazine-1,4-dicarbonamide (C20H22N6O2, Mr = 378.44) has been prepared and determi- ned by single-crystal X-ray diffraction. The crystal is of orthorhombic, space group Pbca with a = 16.287(2), b = 11.347(4), c = 20.975(4) ? V = 3876.4(16) ?, Z = 8, Dc = 1.297 g/cm3, F(000) = 1600, m = 0.088 mm-1, MoKa radiation (l = 0.71073 ?. The structure was refined to R = 0.0337 and wR = 0.1038 for 1952 observed reflections with I > 2s(I). X-ray diffraction analysis reveals that two amide groups are located at the 1 and 4 positions, and the tetrazine ring itself shows a boat conformation.
基金This work was supported by the National Natu- ral Science Foundation of China （No.21033002 and No.21202032） and the National Basic Research Pro- gram of China （No.2013CB834604）.
文摘The decay dynamics of N, N-dimethylthioacetamide after excitation to the S3（ππ＊） state was studied by using the resonance Raman spectroscopy and complete active space self- consistent field method calculations. The UV-absorption and vibrational spectra were as- signed. The A-band resonance Raman spectra were obtained in acetonitrile, methanol and water with the laser excitation wavelengths in resonance with the first intense absorption band to probe the Franck-Condon region structural dynamics. The CASSCF calculations were carried out to determine the excitation energies and optimized structures of the lower- lying singlet states and conical intersection point. The A-band structural dynamics and the corresponding decay mechanism were obtained by the analysis of the resonance Raman in- tensity pattern and the CASSCF calculated structural parameters. The major decay channel of S3,FC （ππ＊）→S3（ππ＊）/S1 （nπ＊）→S1（nπ＊） is proposed.
基金the National Natural Science Foundation of China (No. 20271025)the Natural Science Foundation of Shandong province (No. Z2001B02)the State Key Laboratory of Crystal Materials,Shandong University
文摘The bis(tributyltin) ester of succinic acid was synthesized by the reaction of disodium salt of succinic acid with tributyltin chloride in a molar ratio of 1:2. The crystal structure was determined by X-ray single-crystal diffraction. It belongs to orthorhombic with space group Pccn, a = 20.949(3), b = 17.470(3), c = 20.345(3) Angstrom, V = 7446(2) Angstrom(3), Z = 8, D-c = 1.242 g/cm(3), mu = 1.365 mm(-1), F(000) = 2864, R = 0.0544 and wR = 0.1417. The tin atom is of five-coordination in a trigonal bipyramidal structure by bridging two carboxylate groups in different directions and the resulting structure which contains straight twist large ring channels along the axes of a, b and c is a three-dimensional framework polymer containing two different tin atoms.
基金This work was supported by the Natural Science Foundation of Shandong province as the key project(No.Z99B02)general project(No.Q98B02118)
文摘Mononuclear complex {[Cu(N-men)2(cda)2]·[Cu(N-men)2]-(ClO4)2} was synthesized by sodium carbamyldicyanomethanide Na(cda), N-methylethylenediamine and hydrate copper perchlorate. The crystal belongs to the triclinic system, space group P 1 with a = 7.229(2), b = 8.114(2), c = 15.936(4) A, α = 80.511(4), β = 78.993(4), r= 72.118(4)°, V = 867.6(3) A3, Z = 1, C20H44Cl2Cu2N14O10, Mr = 838.68, Dc = 1.605 g/cm3, F(000) = 434 and μ = 1.449 mm-1. The structure was refined to R = 0.0480 and wR = 0.1289 for 2503 observed reflections (I > 2σ(I)). In the complex there exist two kinds of coordination models for Cu (II) ions. One is that the Cu (II) ion is coordinated by four nitrogen atoms which are from two N-men molecules, and a slightly distorted square planar coordinate environment is formed around the Cu (II) ion; the other is that the Cu (II) ion is coordinated by six nitrogen atoms, of which four are from two N-men molecules and the left from nitrile groups, resulting in a distorted octahedron around the Cu (II) ion. The deposition number of the crystal at CCDC is 161868.
基金The project was supported by the Educational Administration Key Project of Shandong province (No. J01C05) and Natural Science Foundation of Shandong province (No.Y2002B06)
文摘The structure of the title compound consisting of N,N-1,3-dibenzyl-benzimidazole ion, Cl- anion and hydrate was determined by X-ray diffraction method. It crystallizes in the triclinic system, space group P with a = 9.320(2), b = 9.850(2), c = 11.510(2) ? = 68.75(3), = 80.57(3), = 70.20(3)? C21H19ClN2H2O, Mr = 352.85, V = 925.6(3) 3, Z = 2, Dc = 1.266 g/cm3, F(000) = 372, = 0.217 mm-1, R = 0.0452 and wR = 0.1372. The total reflections were 3462 and 3244 (Rint = 0.0206) were independent, of which 1666 were observed with I > 2s(I). The planes of benzyl group are nearly perpendicular to each other. The water molecules with Cl-anions and C(8) atom are involved in hydrogen bonds and interactions, and - stacking interaction exists obviously between the adjacent phenyl and imidazole rings. The title complex forms a three-dimensional network throughout the structure through these hydrogen bonds and interactions.
文摘The title complex was obtained by reaction of hydrated neodymium(Ⅲ) nitrate with N,N-disalicyclideneethylenediamine in DMSO. The complex [Nd(C_6H_4OHCHNC_2H_4NCHC_6H_4OH)(NO_3)_3(CH_3SOCH_3)] crystallizes in monoclinic system, space group- P2_1/n, a=9.663(2), b=16.610(6),c=16.322(5),β=102.77(2)°,V=2555(3),M_r=676.71,Z=4,Dx=1.759 gcm-3. The coordination number of Nd(Ⅲ) is 9 with the geometry of a monocapped square antiprism.All of coordination atoms are oxygen atoms from three bidentate nitrate groups, two dischiff base molecules and one DMSO molecule.
