The novel seven coordinate complex [(n Bu)2Sn(C10H8N2O3)(C2H5OH)]2 (C10H8N2O32- is the dinegative ion of 2 oxo propionic acid benzoyl hydrazone) was synthesized by the reaction of (n Bu)2SnO with 2 oxo propionic acid ...The novel seven coordinate complex [(n Bu)2Sn(C10H8N2O3)(C2H5OH)]2 (C10H8N2O32- is the dinegative ion of 2 oxo propionic acid benzoyl hydrazone) was synthesized by the reaction of (n Bu)2SnO with 2 oxo propionic acid benzoyl hydrazone in 1∶ 1 molar ratio in benzene ethanol (V/V, 3/1), and its structure was characterized by X ray single crystal diffraction. The crystal belongs to a tetragonal system with space group I41/a, a=2.4890(2)nm, b=2.4890(2)nm, c=1.5170(3)nm, V=9.398(2)nm3, Z=8, F(000)=3968, Dc=1.366g· cm- 3, and the structure was refined to final R1=0.0530, wR2=0.0971. The structure of the title complex is described as a dimer through weak interactions of Sn… O bonding and hydrogen bond. The tin atoms rendered seven coordination in a distorted pentagonal bipyramid geometry structure, four oxygen atoms [O1, O2, O2# 1 and O4] and one nitrogen atom N2 formed the equatorial plane and C11 Sn1 C15 is the axis. CCDC: 212696.展开更多
The geometries, bondings, and vibrational frequencies of C 2n H ( n =3-9) and C 2n -1 N( n =3-9) were investigated by means of density functional theory(DFT). The vertical excitation energies for th...The geometries, bondings, and vibrational frequencies of C 2n H ( n =3-9) and C 2n -1 N( n =3-9) were investigated by means of density functional theory(DFT). The vertical excitation energies for the X 2Π→ 2Π transitions of C 2n H( n =3-9) and for the X 2Σ→ 2Π and the X 2Π→ 2Π transitions of C 2n -1 N( n =3-9) have been calculated by the time-dependent density functional theory(TD-DFT) approach. On the basis of present calculations, the explicit expression for the wavelengths of the excitation energies in linear carbon chains is suggested, namely, λ 0=[1240 6A/(2+[KF(]3n+6-3n+3)](1-B e -Cn ), where A=3 24463, B=0 90742 , and C = 0 07862 for C 2n H, and A=2 94714, B=0 83929 , and C =0 08539 for C 2n -1 N. In consideration of a comparison of the theory with the experiment, both the expressions are modified as λ 1=0 92( λ 0+100) and λ 1= 0 95( λ 0+90) for C 2n H and C 2n -1 N, respectively. (1-B e -Cn ), where A=3 24463, B=0 90742 , and C = 0 07862 for C 2n H, and A=2 94714, B=0 83929 , and C =0 08539 for C 2n -1 N. In consideration of a comparison of the theory with the experiment, both the expressions are modified as λ 1=0 92( λ 0+100) and λ 1= 0 95( λ 0+90) for C 2n H and C 2n -1 N, respectively.展开更多
The title compound (C22H18N2O3) has been synthesized by the reaction of 3,4- dimethoxybenzaldehyde, malononitrile and 1-naphthol in ethanol in the presence of piperidine, and its structure was characterized by element...The title compound (C22H18N2O3) has been synthesized by the reaction of 3,4- dimethoxybenzaldehyde, malononitrile and 1-naphthol in ethanol in the presence of piperidine, and its structure was characterized by elemental analysis, IR, 1H NMR and X-ray single-crystal diffraction. The crystal belongs to monoclinic, space group C2/c with a = 24.221(6), b = 9.016(2), c = 17.003(5) ? b = 93.16(1), V = 3707(2) ?, Mr = 358.38, Z = 8, Dc = 1.284 g/cm3, m(MoKa) = 0.087 mm-1, F(000) = 1504, the final R = 0.0432 and wR = 0.1085. X-ray analysis reveals that the atoms of C(1), C(2), C(3), C(4), C(5) and O(1) form a boat-form six-membered ring in which the C(1)C(2) (1.349(3) ? is a C=C double bond.展开更多
A novel porous coordination polymer [La(C8H6NO2)3]n was synthesized by hydrothermal reaction of flexible ligands 3 (3 pyridyl)acrylate and La(NO3)3· 6H2O. The structure was characterized by elemental analysis, IR...A novel porous coordination polymer [La(C8H6NO2)3]n was synthesized by hydrothermal reaction of flexible ligands 3 (3 pyridyl)acrylate and La(NO3)3· 6H2O. The structure was characterized by elemental analysis, IR spectroscopy and X ray single crystal diffraction. X ray single crystal analysis reveals the structure consists of [La(C8H6NO2)3]n. It crystallizes in monoclinic crystal system with space group P2(1)/c. Crystallographic date: a=0. 7889(3)nm, b=2.5916(9)nm, c=1.1489(4)nm, α =90.00° , β =95.219(6)° , γ =90.00° , V=2.3393(15)nm3, Z=4, Dc=1.656g· cm- 3, μ =1.871mm- 1, F(000)=1152, R1=0.0328, wR2=0.0522. CCDC: 211700.展开更多
文摘The novel seven coordinate complex [(n Bu)2Sn(C10H8N2O3)(C2H5OH)]2 (C10H8N2O32- is the dinegative ion of 2 oxo propionic acid benzoyl hydrazone) was synthesized by the reaction of (n Bu)2SnO with 2 oxo propionic acid benzoyl hydrazone in 1∶ 1 molar ratio in benzene ethanol (V/V, 3/1), and its structure was characterized by X ray single crystal diffraction. The crystal belongs to a tetragonal system with space group I41/a, a=2.4890(2)nm, b=2.4890(2)nm, c=1.5170(3)nm, V=9.398(2)nm3, Z=8, F(000)=3968, Dc=1.366g· cm- 3, and the structure was refined to final R1=0.0530, wR2=0.0971. The structure of the title complex is described as a dimer through weak interactions of Sn… O bonding and hydrogen bond. The tin atoms rendered seven coordination in a distorted pentagonal bipyramid geometry structure, four oxygen atoms [O1, O2, O2# 1 and O4] and one nitrogen atom N2 formed the equatorial plane and C11 Sn1 C15 is the axis. CCDC: 212696.
基金Supported by the National Natural Science Foundation of China( Nos.2 0 1730 4 2 ,2 0 2 330 2 0 and2 0 0 2 10 0 2 ) and Trans-Century Training Programm e Foundation of the Educational Ministry of China
文摘The geometries, bondings, and vibrational frequencies of C 2n H ( n =3-9) and C 2n -1 N( n =3-9) were investigated by means of density functional theory(DFT). The vertical excitation energies for the X 2Π→ 2Π transitions of C 2n H( n =3-9) and for the X 2Σ→ 2Π and the X 2Π→ 2Π transitions of C 2n -1 N( n =3-9) have been calculated by the time-dependent density functional theory(TD-DFT) approach. On the basis of present calculations, the explicit expression for the wavelengths of the excitation energies in linear carbon chains is suggested, namely, λ 0=[1240 6A/(2+[KF(]3n+6-3n+3)](1-B e -Cn ), where A=3 24463, B=0 90742 , and C = 0 07862 for C 2n H, and A=2 94714, B=0 83929 , and C =0 08539 for C 2n -1 N. In consideration of a comparison of the theory with the experiment, both the expressions are modified as λ 1=0 92( λ 0+100) and λ 1= 0 95( λ 0+90) for C 2n H and C 2n -1 N, respectively. (1-B e -Cn ), where A=3 24463, B=0 90742 , and C = 0 07862 for C 2n H, and A=2 94714, B=0 83929 , and C =0 08539 for C 2n -1 N. In consideration of a comparison of the theory with the experiment, both the expressions are modified as λ 1=0 92( λ 0+100) and λ 1= 0 95( λ 0+90) for C 2n H and C 2n -1 N, respectively.
文摘The title compound (C22H18N2O3) has been synthesized by the reaction of 3,4- dimethoxybenzaldehyde, malononitrile and 1-naphthol in ethanol in the presence of piperidine, and its structure was characterized by elemental analysis, IR, 1H NMR and X-ray single-crystal diffraction. The crystal belongs to monoclinic, space group C2/c with a = 24.221(6), b = 9.016(2), c = 17.003(5) ? b = 93.16(1), V = 3707(2) ?, Mr = 358.38, Z = 8, Dc = 1.284 g/cm3, m(MoKa) = 0.087 mm-1, F(000) = 1504, the final R = 0.0432 and wR = 0.1085. X-ray analysis reveals that the atoms of C(1), C(2), C(3), C(4), C(5) and O(1) form a boat-form six-membered ring in which the C(1)C(2) (1.349(3) ? is a C=C double bond.
文摘A novel porous coordination polymer [La(C8H6NO2)3]n was synthesized by hydrothermal reaction of flexible ligands 3 (3 pyridyl)acrylate and La(NO3)3· 6H2O. The structure was characterized by elemental analysis, IR spectroscopy and X ray single crystal diffraction. X ray single crystal analysis reveals the structure consists of [La(C8H6NO2)3]n. It crystallizes in monoclinic crystal system with space group P2(1)/c. Crystallographic date: a=0. 7889(3)nm, b=2.5916(9)nm, c=1.1489(4)nm, α =90.00° , β =95.219(6)° , γ =90.00° , V=2.3393(15)nm3, Z=4, Dc=1.656g· cm- 3, μ =1.871mm- 1, F(000)=1152, R1=0.0328, wR2=0.0522. CCDC: 211700.
