By using solvothermal method, two new main group metal coordination polymers based on 2,5-furandicarboxylic acid （H2FDA） ligand, [Sr2（FDA）E（H2O）5]n （1） and [Ba4（FDA）4（H2O）10]n （2）, were produced and char...By using solvothermal method, two new main group metal coordination polymers based on 2,5-furandicarboxylic acid （H2FDA） ligand, [Sr2（FDA）E（H2O）5]n （1） and [Ba4（FDA）4（H2O）10]n （2）, were produced and characterized by single-crystal X-ray diffraction analyses, elemental analyses, IR, and powder X-ray diffraction. Compound 1 crystallizes in monoclinic, space group C2/c with a = 13.454（3）, b = 13.426（3）, c = 20.166（4） A, β = 107.06（3）°, V = 3482.4（13）A^3, Dc = 2.188 g/cm^3, CIEH14Sr2O15, Mr = 573.47, F（000） = 2256,μ（MoKα）= 6.21 mm^-1, Z = 8, R = 0.0522 and wR = 0.1229 for 2493 observed reflections （I〉 2σ（I））, and R = 0.0689 and wR = 0.1324 for all data. Compound 2 crystallizes in triclinic, space group el with α = 6.8382（14）, b = 10.932（2）, c = 25.571（5） A,α = 94.64（3）, β= 95.41（3）, γ = 107.83（3）°, V= 1799.4（6） A3, Dc = 2.484 g/cm^3, C24H28Ba4O30, Mr = 1345.82, F（000） = 1272,μ（MoKa） = 4.43 mm^-1, Z = 2, R = 0.0485 and wR = 0.0906 for 5020 observed reflections （I〉 2σ（I））, and R = 0.0706 and wR = 0.0991 for all data. In 1, the trinuclear clusters Sr3 are connected with adjacent four clusters by a carboxylate group to produce a two-dimensional （2D） sheet, which is extended by a FDA-based pillar into a 3D framework. In 2, neighbouring trinuclear clusters Ba3 are linked through two -O-C-O- of FDA^2- ligands to form one-dimensional （1D） chains, which are connected by a FDA-based pillar to construct a 2D framework. The thermal stabilities of 1 and 2 are also investigated.展开更多
New appronches were applied to improve the molecular connectivity indices m^X^τ. The vertex valence is redefined and it was reasonable for hydrogen atom. The distances between vertices were used to propose novel conn...New appronches were applied to improve the molecular connectivity indices m^X^τ. The vertex valence is redefined and it was reasonable for hydrogen atom. The distances between vertices were used to propose novel connectivity topological indexes. The vertices and the distances in a molecular graph were taken into account in this definition. The linear regression was used to develop the structural property models. The results indicate that the novel connectivity topological indexes are useful model parameters for Quantitative Strncture-Property Relationship （ QSPR ） analysis.展开更多
基金supported by URT program of Beijing Institute of Petrochemical Technology(2015J00058 and 2015J00056)
文摘By using solvothermal method, two new main group metal coordination polymers based on 2,5-furandicarboxylic acid （H2FDA） ligand, [Sr2（FDA）E（H2O）5]n （1） and [Ba4（FDA）4（H2O）10]n （2）, were produced and characterized by single-crystal X-ray diffraction analyses, elemental analyses, IR, and powder X-ray diffraction. Compound 1 crystallizes in monoclinic, space group C2/c with a = 13.454（3）, b = 13.426（3）, c = 20.166（4） A, β = 107.06（3）°, V = 3482.4（13）A^3, Dc = 2.188 g/cm^3, CIEH14Sr2O15, Mr = 573.47, F（000） = 2256,μ（MoKα）= 6.21 mm^-1, Z = 8, R = 0.0522 and wR = 0.1229 for 2493 observed reflections （I〉 2σ（I））, and R = 0.0689 and wR = 0.1324 for all data. Compound 2 crystallizes in triclinic, space group el with α = 6.8382（14）, b = 10.932（2）, c = 25.571（5） A,α = 94.64（3）, β= 95.41（3）, γ = 107.83（3）°, V= 1799.4（6） A3, Dc = 2.484 g/cm^3, C24H28Ba4O30, Mr = 1345.82, F（000） = 1272,μ（MoKa） = 4.43 mm^-1, Z = 2, R = 0.0485 and wR = 0.0906 for 5020 observed reflections （I〉 2σ（I））, and R = 0.0706 and wR = 0.0991 for all data. In 1, the trinuclear clusters Sr3 are connected with adjacent four clusters by a carboxylate group to produce a two-dimensional （2D） sheet, which is extended by a FDA-based pillar into a 3D framework. In 2, neighbouring trinuclear clusters Ba3 are linked through two -O-C-O- of FDA^2- ligands to form one-dimensional （1D） chains, which are connected by a FDA-based pillar to construct a 2D framework. The thermal stabilities of 1 and 2 are also investigated.
基金Funded bythe Natural Science andthe Education Office Founda-tion of Hubei Province(No.2005ABA016 and 2004Q002)
文摘New appronches were applied to improve the molecular connectivity indices m^X^τ. The vertex valence is redefined and it was reasonable for hydrogen atom. The distances between vertices were used to propose novel connectivity topological indexes. The vertices and the distances in a molecular graph were taken into account in this definition. The linear regression was used to develop the structural property models. The results indicate that the novel connectivity topological indexes are useful model parameters for Quantitative Strncture-Property Relationship （ QSPR ） analysis.
