The novel dibenzyltin bis(2-quininate) has been synthesized. The crystal structure of the complex was determined by X-ray diffraction. The crystal belongs to monoclinic space group P21/c with a=1.840 05(14) nm, b=2.35...The novel dibenzyltin bis(2-quininate) has been synthesized. The crystal structure of the complex was determined by X-ray diffraction. The crystal belongs to monoclinic space group P21/c with a=1.840 05(14) nm, b=2.353 66(18) nm, c=2.044 31(16) nm, β=99.3130(10)°, V=8.736 9(12) nm3, Z=4, Dc=1.507 g·cm-3, μ(Mo Kα)=9.21 cm-1, F(000)=4 016, R1=0.041 4, wR=0.082 1. In this compound, the tin atom rendered six-coordinated in a distorted octahedron geometry. The study on title complex has been performed, with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stabilities of the complex, the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 609510.展开更多
The complex [Cu(m-NBA)(2,2'-bipy)(H2O)2]·m-NBA·H2O was obtained by self-assembly of m-nitroben-zoic acid,2,2'-bipyridine and copper(Ⅱ).The crystal structure of the complex has been determined by X-r...The complex [Cu(m-NBA)(2,2'-bipy)(H2O)2]·m-NBA·H2O was obtained by self-assembly of m-nitroben-zoic acid,2,2'-bipyridine and copper(Ⅱ).The crystal structure of the complex has been determined by X-ray diffraction single crystal structure analysis.The crystal belongs to monoclinic system,space group P21/n.The cell parameters are:a=0.705 65(9) nm,b=2.901 2(4) nm,c=1.271 52(2) nm;β=92.895(2)°,and V=2.599 8(6) nm3,Dc= 1.551 g·cm-3,Z=4,μ(Mo Kα)=9.09 cm-1,F(000)=1 244,R1=0.040 7,wR2=0.085 5[I>2σ(I)].The crystal structure shows that the copper(Ⅱ) ion is coordinated with two nitrogen atoms from one 2,2'-bipyridine molecule,one oxygen atom from one m-nitrobenzoic acid molecule and and two oxygen atoms from two water molecules,forming a distorted coordination square-pyramid.The cyclic voltametric behavior of the complex was also studied.展开更多
The novel complex tri(o chlorobenzyl)tin ferrocenecarboxylate have been synthesized.The crystal structure of the complex has been determined by X ray diffraction.The crystal belong to orthorhombic with space group Pbc...The novel complex tri(o chlorobenzyl)tin ferrocenecarboxylate have been synthesized.The crystal structure of the complex has been determined by X ray diffraction.The crystal belong to orthorhombic with space group Pbca with a=0.1242(5), b=1.7242(7), c=3.0583(13)nm, V=5.928(4)nm3,Z=8, Dc=1.623g·cm-3,μ(MoKα)= 0.1631cm-1,F(000)=2896,R1=0.0461,wR2=0.0931. The bond lengths of Sn C is 0.2148(4), 0.2152(6) and 0.2176(5)nm, respectively. The Sn O is 0.2073(4)nm. The tin atom has a distorted tetrahedral geometry. The study on title complex has been performed,with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stability of the complex, some frontier molecular orbital energies, the populations of the atomic net charges in complex and composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 184267.展开更多
The title complex has been synthesized by using terephthalic acid (PTA), 1,10-phenanthroline (phen) and copper monohydrate. It crystallizes in monoclinic space group C2/c with a=2.9590(2) nm, b=1.4664(10) nm, c=1.764 ...The title complex has been synthesized by using terephthalic acid (PTA), 1,10-phenanthroline (phen) and copper monohydrate. It crystallizes in monoclinic space group C2/c with a=2.9590(2) nm, b=1.4664(10) nm, c=1.764 3(12) nm, β=105.593(11)°, V=7.372(9) nm3, Dc=1.489 g·cm-3, Z=8, F(000)=3 416, R1=0.043 6, wR2= 0.1519. The crystal structure shows that the copper atom is coordinated with four nitrogen atoms from two phens and one oxygen atom from one terephthalic acid, forming a distorted square-pyramid coordination geometry. The cyclic voltametric behavior of the complex is also reported. CCDC: 277047.展开更多
The tetra(p-chlorobenzyl)tin has been synthesized via reaction of p-chlo robenzyl chloride with Sn and structurally determined by X-ray diffraction met hod. The crystal belongs to orthorhombic space group Fdd2 with a=...The tetra(p-chlorobenzyl)tin has been synthesized via reaction of p-chlo robenzyl chloride with Sn and structurally determined by X-ray diffraction met hod. The crystal belongs to orthorhombic space group Fdd2 with a=2.1243(6), b=2. 2136(6), c=1.1242(3)nm,V=5.286(2)nm3, Z=8, Dx=1.560Mg·m-3, ì(MoKá)=13.86 cm-1,F(000)=2480,find R=0.0331 for 2191 unique reflection . The bo nd lengths of Sn-C is 0.2167,0.2183nm,respectively.The tin atom has a distorte d tetrahedral geometry. The study on title compound has been performed,with ab i nitio calculation by means of G98W package and taking Lanl2dz basis set.The stab ilities of the compound,some frontier molecular orbital energies,the populations of the atomic net charges in compound and composition characteristics of some f rontier molecular orbitals have been investigated. CCDC:180868.展开更多
The title complex of nickel (II) with 3,5-dimethylbenzoic acid, m-methylbenzoic acid and 1,10- phenanthroline was synthesized and characterized. Crystal data for this complex: triclinic, space group P1, a=1.198 5(2) n...The title complex of nickel (II) with 3,5-dimethylbenzoic acid, m-methylbenzoic acid and 1,10- phenanthroline was synthesized and characterized. Crystal data for this complex: triclinic, space group P1, a=1.198 5(2) nm, b=1.315 3(2) nm, c=1.531 8(3) nm, α=92.602(3)°, β=103.292(3)°, γ=114.849(3)°, V=2.104 7(6) nm3, Dc=1.361 g·cm-3, Z=2, F(000)=902, final GooF=1.071, R1=0.067 2, wR2=0.155 5. The crystal structure shows that the nickel ion is coordinated with four nitrogen atoms of two 1,10-phenanthroline molecules and two oxygen atoms of one 3,5-dimethyl benzoic acid molecule, forming a distorted octahedral coordination geometry. The cyclic voltametric behavior of the complex was also investigated. CCDC: 286966.展开更多
One novel complex Zn(phen)(pimelic acid)2 with pimelic acid, 1,10-phenanthroline (phen) and zinc perch-lorate has been synthesized and characterized. The crystal of the complex belongs to monoclinic, space group C2/c....One novel complex Zn(phen)(pimelic acid)2 with pimelic acid, 1,10-phenanthroline (phen) and zinc perch-lorate has been synthesized and characterized. The crystal of the complex belongs to monoclinic, space group C2/c. The crystal structure shows that the zinc ion is coordinated with two nitrogen atoms of one 1,10-phenanthroline molecule and two oxygen atoms from two pimelic acid molecules, respectively, forming a distorted tetrahedron coordination geometry. The cyclic voltametric behavior of the complex was also investigated.展开更多
文摘The novel dibenzyltin bis(2-quininate) has been synthesized. The crystal structure of the complex was determined by X-ray diffraction. The crystal belongs to monoclinic space group P21/c with a=1.840 05(14) nm, b=2.353 66(18) nm, c=2.044 31(16) nm, β=99.3130(10)°, V=8.736 9(12) nm3, Z=4, Dc=1.507 g·cm-3, μ(Mo Kα)=9.21 cm-1, F(000)=4 016, R1=0.041 4, wR=0.082 1. In this compound, the tin atom rendered six-coordinated in a distorted octahedron geometry. The study on title complex has been performed, with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stabilities of the complex, the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 609510.
文摘The complex [Cu(m-NBA)(2,2'-bipy)(H2O)2]·m-NBA·H2O was obtained by self-assembly of m-nitroben-zoic acid,2,2'-bipyridine and copper(Ⅱ).The crystal structure of the complex has been determined by X-ray diffraction single crystal structure analysis.The crystal belongs to monoclinic system,space group P21/n.The cell parameters are:a=0.705 65(9) nm,b=2.901 2(4) nm,c=1.271 52(2) nm;β=92.895(2)°,and V=2.599 8(6) nm3,Dc= 1.551 g·cm-3,Z=4,μ(Mo Kα)=9.09 cm-1,F(000)=1 244,R1=0.040 7,wR2=0.085 5[I>2σ(I)].The crystal structure shows that the copper(Ⅱ) ion is coordinated with two nitrogen atoms from one 2,2'-bipyridine molecule,one oxygen atom from one m-nitrobenzoic acid molecule and and two oxygen atoms from two water molecules,forming a distorted coordination square-pyramid.The cyclic voltametric behavior of the complex was also studied.
文摘The novel complex tri(o chlorobenzyl)tin ferrocenecarboxylate have been synthesized.The crystal structure of the complex has been determined by X ray diffraction.The crystal belong to orthorhombic with space group Pbca with a=0.1242(5), b=1.7242(7), c=3.0583(13)nm, V=5.928(4)nm3,Z=8, Dc=1.623g·cm-3,μ(MoKα)= 0.1631cm-1,F(000)=2896,R1=0.0461,wR2=0.0931. The bond lengths of Sn C is 0.2148(4), 0.2152(6) and 0.2176(5)nm, respectively. The Sn O is 0.2073(4)nm. The tin atom has a distorted tetrahedral geometry. The study on title complex has been performed,with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stability of the complex, some frontier molecular orbital energies, the populations of the atomic net charges in complex and composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 184267.
文摘The title complex has been synthesized by using terephthalic acid (PTA), 1,10-phenanthroline (phen) and copper monohydrate. It crystallizes in monoclinic space group C2/c with a=2.9590(2) nm, b=1.4664(10) nm, c=1.764 3(12) nm, β=105.593(11)°, V=7.372(9) nm3, Dc=1.489 g·cm-3, Z=8, F(000)=3 416, R1=0.043 6, wR2= 0.1519. The crystal structure shows that the copper atom is coordinated with four nitrogen atoms from two phens and one oxygen atom from one terephthalic acid, forming a distorted square-pyramid coordination geometry. The cyclic voltametric behavior of the complex is also reported. CCDC: 277047.
文摘The tetra(p-chlorobenzyl)tin has been synthesized via reaction of p-chlo robenzyl chloride with Sn and structurally determined by X-ray diffraction met hod. The crystal belongs to orthorhombic space group Fdd2 with a=2.1243(6), b=2. 2136(6), c=1.1242(3)nm,V=5.286(2)nm3, Z=8, Dx=1.560Mg·m-3, ì(MoKá)=13.86 cm-1,F(000)=2480,find R=0.0331 for 2191 unique reflection . The bo nd lengths of Sn-C is 0.2167,0.2183nm,respectively.The tin atom has a distorte d tetrahedral geometry. The study on title compound has been performed,with ab i nitio calculation by means of G98W package and taking Lanl2dz basis set.The stab ilities of the compound,some frontier molecular orbital energies,the populations of the atomic net charges in compound and composition characteristics of some f rontier molecular orbitals have been investigated. CCDC:180868.
文摘The title complex of nickel (II) with 3,5-dimethylbenzoic acid, m-methylbenzoic acid and 1,10- phenanthroline was synthesized and characterized. Crystal data for this complex: triclinic, space group P1, a=1.198 5(2) nm, b=1.315 3(2) nm, c=1.531 8(3) nm, α=92.602(3)°, β=103.292(3)°, γ=114.849(3)°, V=2.104 7(6) nm3, Dc=1.361 g·cm-3, Z=2, F(000)=902, final GooF=1.071, R1=0.067 2, wR2=0.155 5. The crystal structure shows that the nickel ion is coordinated with four nitrogen atoms of two 1,10-phenanthroline molecules and two oxygen atoms of one 3,5-dimethyl benzoic acid molecule, forming a distorted octahedral coordination geometry. The cyclic voltametric behavior of the complex was also investigated. CCDC: 286966.
文摘One novel complex Zn(phen)(pimelic acid)2 with pimelic acid, 1,10-phenanthroline (phen) and zinc perch-lorate has been synthesized and characterized. The crystal of the complex belongs to monoclinic, space group C2/c. The crystal structure shows that the zinc ion is coordinated with two nitrogen atoms of one 1,10-phenanthroline molecule and two oxygen atoms from two pimelic acid molecules, respectively, forming a distorted tetrahedron coordination geometry. The cyclic voltametric behavior of the complex was also investigated.
