A novel three dimensional fluorinated gallium phosphate has been hydrothermally synthesized by using diethylenetriamine as an organic structure directing agent. X ray single crystal structure analysis indicates this c...A novel three dimensional fluorinated gallium phosphate has been hydrothermally synthesized by using diethylenetriamine as an organic structure directing agent. X ray single crystal structure analysis indicates this compound crystallizes in the orthorhombic space group Pbca, a =1.605 6(7) nm, b = 1 011 4 (4) nm, c =1.854 6(5) nm, V =3.011 6(19) nm 3, Z =4. The three dimensional framework based on linkage of corner sharing polyhedron PO 4, GaO 4F and GaO 4F 2 delimit ten ring channels along b axis in which the triply protonated amines are located serving as charge compensating guests and supporters.展开更多
Two new Gd Ⅲ complexes with nitrilotriacetic acid(nta) and trans-1,2-cyclohexanediaminetetraacetic acid(Cydta) ligands were synthesized. Their crystal structures were determined by single-crystal X-ray structure anal...Two new Gd Ⅲ complexes with nitrilotriacetic acid(nta) and trans-1,2-cyclohexanediaminetetraacetic acid(Cydta) ligands were synthesized. Their crystal structures were determined by single-crystal X-ray structure analyses. The crystal data are as follows: K 3[Gd Ⅲ(nta) 2·(H 2O)]·6H 2O, monoclinic system, C2/c space group, a=1.534 81(15) nm, b=1.292 05(12) nm, c=2.610 8(3) nm, β=96.244(2)°, V=5.146 7(9) nm 3, Z=8, M=776.87, D c=2.005 g/cm 3, μ= 3.149 mm -1 and \{F(000)=\}3 080, R=0.024 5, wR=0.064 3 for 4 455 unique reflections and R= 0.028 9, wR=0.067 2 for all 10 305 reflections. The Gd ⅢN 2O 7 part in the [Gd Ⅲ(nta) 2(H 2O)] 3- anion is a pseudo-monocapped square antiprismatic nine-coordination structure.(NH 4)[Gd Ⅲ(Cydta)(H 2O) 2]·5H 2O, triclinic system, P1 space group, a=0.866 2(3) nm, b=1.006 7(3) nm, c= 1.444 8(5) nm, α= 88.282(5)°, β=75\^190(5)°, γ=88.317(4)°, V=1.217 2(7) nm 3, Z=2, M=643.69, D c=1.756 g/cm 3, μ=2.798 mm -1 and F(000)=650, R=0.030 3, wR=0.080 9 for 4 273 unique reflections and R=0.033 2, wR=0.082 5 for all 5 062 reflections. The Gd ⅢN 2O 6 part in the [Gd Ⅲ(Cydta)(H 2O) 2] - anion has a pseudo-square antiprismatic eight-coordination structure.展开更多
利用水热合成法合成了分子组成为(C6H11NH3)5H(P2Mo5O23)4H2O的杂多化合物, 用单晶X-ray衍射方法测定了它的结构,该晶体属于单斜晶系,空间群P21/c, a = 12.830(3), b = 14.848(3), c = 25.258(5) ? b = 92.95(3), Mr = 1483.62, V = 48...利用水热合成法合成了分子组成为(C6H11NH3)5H(P2Mo5O23)4H2O的杂多化合物, 用单晶X-ray衍射方法测定了它的结构,该晶体属于单斜晶系,空间群P21/c, a = 12.830(3), b = 14.848(3), c = 25.258(5) ? b = 92.95(3), Mr = 1483.62, V = 4805.1(17) 3, Z = 4, Dc = 2.051 g/cm3, m = 1.431 mm-1, F(000) = 3000, I >2s(I) 的可观察衍射点4426个, 最终结构偏差因子R = 0.0464, wR = 0.0801, S = 0.731。在[P2Mo5O23]6-杂多阴离子中5个MoO6八面体通过共边和共角相连, 形成1个近似的五角平面骨架, 2个PO4四面体加在五角平面的两侧。热性质研究表明杂多阴离子骨架在547.4 ℃左右分解。展开更多
Ga 3(PO 4) 4](H 3NCH 2CH 2) 2NH 2(abbr. to GaP 1) has been synthesized by a hydrothermal method. X ray crystal structure analysis indicates GaP 1 crystallizes in monoclinic, with space group C2/c , a =2 079 3(5) nm, b...Ga 3(PO 4) 4](H 3NCH 2CH 2) 2NH 2(abbr. to GaP 1) has been synthesized by a hydrothermal method. X ray crystal structure analysis indicates GaP 1 crystallizes in monoclinic, with space group C2/c , a =2 079 3(5) nm, b =1 194 2(2) nm, c =1 648 0(4) nm, β =117 064(14)°, V =3 644 2(13) nm 3, Z =6, D c=1 901 g/cm 3, I ≥2 σ(I )=2 274, R =0 055 6, R w=0 134 8. GaP 1 is characteristic of the intercalation of disordered fully protonated diethylenetriamine among two dimensional inorganic framework built up from PO 4, GaO 5 and GaO 6 primary structure units. The framework features 3 , 4 , 5 and 8 ring topological connectivity.展开更多
Density functional theory was used at the B3LYP/6-311＋＋G（d,p） level of theory to study the hydrates of 2NH3：H2SO4：nH2O for n = 0～4. Neutrals of the most stable clusters, when n = 0 and 1, spontaneously formed a...Density functional theory was used at the B3LYP/6-311＋＋G（d,p） level of theory to study the hydrates of 2NH3：H2SO4：nH2O for n = 0～4. Neutrals of the most stable clusters, when n = 0 and 1, spontaneously formed and were determined to be hydrogen-bonded molecular complexes of monomeric species. Double ions （clusters containing a NH4＋ cation and a HSO4- anion） or even ternary ions （clusters with two NH4＋ cations and one SO42- anion） spontaneously formed in the most stable clusters of 2NH3：H2SO4：nH2O （n = 2, 3, 4）. The energetics of binding and incremental association was also calculated. Double ions are not energetically favorable until 2NH3：H2SO4：2H2O because of the about equal free energies for forming the neutral （the most stable） and double ion （the second stable） isomers. The free energy of incremental association from free H2O and 2NH3：H2SO4：nH2O has a maximum at n = 2 at room temperature with ΔG ≈ –2 kcal/mol. The comparison of incremental association energies between 2NH3：H2SO4：nH2O, NH3：H2SO4：nH2O and H2SO4：nH2O clusters revealed that NH3 plays an important role in the atmospheric particle nucleation.展开更多
文摘A novel three dimensional fluorinated gallium phosphate has been hydrothermally synthesized by using diethylenetriamine as an organic structure directing agent. X ray single crystal structure analysis indicates this compound crystallizes in the orthorhombic space group Pbca, a =1.605 6(7) nm, b = 1 011 4 (4) nm, c =1.854 6(5) nm, V =3.011 6(19) nm 3, Z =4. The three dimensional framework based on linkage of corner sharing polyhedron PO 4, GaO 4F and GaO 4F 2 delimit ten ring channels along b axis in which the triply protonated amines are located serving as charge compensating guests and supporters.
文摘Two new Gd Ⅲ complexes with nitrilotriacetic acid(nta) and trans-1,2-cyclohexanediaminetetraacetic acid(Cydta) ligands were synthesized. Their crystal structures were determined by single-crystal X-ray structure analyses. The crystal data are as follows: K 3[Gd Ⅲ(nta) 2·(H 2O)]·6H 2O, monoclinic system, C2/c space group, a=1.534 81(15) nm, b=1.292 05(12) nm, c=2.610 8(3) nm, β=96.244(2)°, V=5.146 7(9) nm 3, Z=8, M=776.87, D c=2.005 g/cm 3, μ= 3.149 mm -1 and \{F(000)=\}3 080, R=0.024 5, wR=0.064 3 for 4 455 unique reflections and R= 0.028 9, wR=0.067 2 for all 10 305 reflections. The Gd ⅢN 2O 7 part in the [Gd Ⅲ(nta) 2(H 2O)] 3- anion is a pseudo-monocapped square antiprismatic nine-coordination structure.(NH 4)[Gd Ⅲ(Cydta)(H 2O) 2]·5H 2O, triclinic system, P1 space group, a=0.866 2(3) nm, b=1.006 7(3) nm, c= 1.444 8(5) nm, α= 88.282(5)°, β=75\^190(5)°, γ=88.317(4)°, V=1.217 2(7) nm 3, Z=2, M=643.69, D c=1.756 g/cm 3, μ=2.798 mm -1 and F(000)=650, R=0.030 3, wR=0.080 9 for 4 273 unique reflections and R=0.033 2, wR=0.082 5 for all 5 062 reflections. The Gd ⅢN 2O 6 part in the [Gd Ⅲ(Cydta)(H 2O) 2] - anion has a pseudo-square antiprismatic eight-coordination structure.
基金Postdoctoral Science Foundation of China(2012M520605)Research Foundation of Taiyuan University of Technology(tyut-rc201369a,2013Z040)+1 种基金Open Foundation of State Key Laboratory of Coal Conversion(09-102)Natural Science Foundation of Shanxi Province(2013011042-1)
文摘Ga 3(PO 4) 4](H 3NCH 2CH 2) 2NH 2(abbr. to GaP 1) has been synthesized by a hydrothermal method. X ray crystal structure analysis indicates GaP 1 crystallizes in monoclinic, with space group C2/c , a =2 079 3(5) nm, b =1 194 2(2) nm, c =1 648 0(4) nm, β =117 064(14)°, V =3 644 2(13) nm 3, Z =6, D c=1 901 g/cm 3, I ≥2 σ(I )=2 274, R =0 055 6, R w=0 134 8. GaP 1 is characteristic of the intercalation of disordered fully protonated diethylenetriamine among two dimensional inorganic framework built up from PO 4, GaO 5 and GaO 6 primary structure units. The framework features 3 , 4 , 5 and 8 ring topological connectivity.
基金supported by the National Natural Science Foundation of China (20528706)the China Postdoctoral Science Foundation (20090450385)
文摘Density functional theory was used at the B3LYP/6-311＋＋G（d,p） level of theory to study the hydrates of 2NH3：H2SO4：nH2O for n = 0～4. Neutrals of the most stable clusters, when n = 0 and 1, spontaneously formed and were determined to be hydrogen-bonded molecular complexes of monomeric species. Double ions （clusters containing a NH4＋ cation and a HSO4- anion） or even ternary ions （clusters with two NH4＋ cations and one SO42- anion） spontaneously formed in the most stable clusters of 2NH3：H2SO4：nH2O （n = 2, 3, 4）. The energetics of binding and incremental association was also calculated. Double ions are not energetically favorable until 2NH3：H2SO4：2H2O because of the about equal free energies for forming the neutral （the most stable） and double ion （the second stable） isomers. The free energy of incremental association from free H2O and 2NH3：H2SO4：nH2O has a maximum at n = 2 at room temperature with ΔG ≈ –2 kcal/mol. The comparison of incremental association energies between 2NH3：H2SO4：nH2O, NH3：H2SO4：nH2O and H2SO4：nH2O clusters revealed that NH3 plays an important role in the atmospheric particle nucleation.
