Two new manganese(Ⅱ ) trinuclear complexes and two new nickel (Ⅱ) trinuclear compIexes, namely, [Mn3 (BZT ) (Phen )6] (ClO4 )3 (complex 1 ), [Mn (BZT)· (Nphen )6] (ClO4 )3 (complex 2), [Ni3 (BZT) (Phen)6] (ClO4...Two new manganese(Ⅱ ) trinuclear complexes and two new nickel (Ⅱ) trinuclear compIexes, namely, [Mn3 (BZT ) (Phen )6] (ClO4 )3 (complex 1 ), [Mn (BZT)· (Nphen )6] (ClO4 )3 (complex 2), [Ni3 (BZT) (Phen)6] (ClO4 )3· 5H2O (complex3) and [Ni3 (BZT ) (Nphen )6] (ClO4 )3 (complex 4 ) (BZT = 1, 3, 5-benzenetricarboxylato, Phen = 1, 10-phenthroline, Nphen = 5-nitro-1, 10-phenanthroline )have been synthesized. The complexes were characterized using elemental analysis,IR and electronic reflection spectra. These complexes are proposed to have extended 1, 3, 5-benzenetricarboxylato-bridged structure and to consist of three manganese (Ⅱ) or three nickel(Ⅱ). The X-band ESR spectra of the complex 1 and complex 2were recorded at room temperature. The variable-temperature magnetic susceptibilities of complex 1 and complex 3 were measured over 4. 2-300 K. According to experimental results of the variable-temperature magnetic susceptibility, the magnetic interaction between the paramagnetic centers is too weak to be detected using the usual magnetic susceptibility technique.展开更多
A three-dimensional complex [Cd（μ1,3-SCN）2（dmpo）]n has been synthesized with μ1,3-SCN^- and dmpo as mixed bridge ligands. The crystal belongs to monoclinic, space group C2/c with a = 15.648（2）, b = 15.126（2）...A three-dimensional complex [Cd（μ1,3-SCN）2（dmpo）]n has been synthesized with μ1,3-SCN^- and dmpo as mixed bridge ligands. The crystal belongs to monoclinic, space group C2/c with a = 15.648（2）, b = 15.126（2）, c = 11.9773（15） A, β= 112.416（2）°, V= 2620.7（6） ,A, Z= 8, C9H9CdN3OS2, Mr = 351.71, Dc = 1.783 g/cm^3, F（000） = 1376 and μ = 1.967 mm^-1. The structure was refined to R = 0.0260 and wR = 0.0647 for 2186 observed reflections （I 〉 2σ（I））. In the crystal the Cd（Ⅱ） ions are coordinated by ,μ1,3-SCN^- bridge ligands to form the crossing chains on the adjacent planes, and these chains are further joined by μ-dmpo mono-dentate bridge ligands leading to a three-dimensional structure. The complex exhibits strong fluorescent emission property.展开更多
The mono-nuclear complex [Cdq3][Cd（qH）3]（ClO4）CH3OH has been synthesized by 8-quinolinol and hydrated cadmium perchlorate in methanol solution. The crystal belongs to triclinic, space group P/ with a = 11.1449（15...The mono-nuclear complex [Cdq3][Cd（qH）3]（ClO4）CH3OH has been synthesized by 8-quinolinol and hydrated cadmium perchlorate in methanol solution. The crystal belongs to triclinic, space group P/ with a = 11.1449（15）, b = 13.3334（18）, c = 17.654（2）A°,α = 85.555（2）, β= 88.497（2）, γ= 75.681（2）°, V = 2534.1（6） A°^3, Z = 1, C110H86Cd4Cl2 N12O22, Mr = 2448.41, Dc =1.604 g/cm^3, F（000） = 1232 and μ = 0.961 mm^-1. The structure was refined to R = 0.0387 and wR =0.0973 for 7775 observed reflections （1 〉 2σ（I））. In this crystal there exist two independent mononuclear complexes of [Cdq3]^- and [Cd（qH）3]^2＋. Each cell contains two [Cdq3]^- anions, two [Cd（qH）3]^2＋ cations, two ClO4^- anions and two methanol molecules.展开更多
CuLaSm(C4O4 )4(H2O)16]·2H2O was obtained as a single crystal from a mixture of squaric acid, lanthanum chloride, samarium chloride, and copper chloride in water. The complex crystallized in the monoclinic system,...CuLaSm(C4O4 )4(H2O)16]·2H2O was obtained as a single crystal from a mixture of squaric acid, lanthanum chloride, samarium chloride, and copper chloride in water. The complex crystallized in the monoclinic system, space group P2_1,with a=6. 728(1) . b=32. 117(9),c=8. 150(1) A ,β=111. 60(1),Z=2, M_r=1125. 24, V= 1637(1 ) A3, Dc= 2. 28g/cm3, μ(MoKα) = 38. 36 cm-1, F(000)= 1104, R= 0. 040 for 2823 independent observed reflections. The coordinated environments of the lanthanides are a 4-capped square antiprism and a 4,4, 4-tricapped trigonal prism, and that of the copper is a distorted octahedron. The complex is the first example that contains copper and two kinds of different lanthanides when the squarate is employed as the ligand.展开更多
为了提高有机太阳能电池(Organic solar cells, OSCs)给体材料的光吸收效率,本文设计了系列以噻吩异靛蓝分子片段为中心,不同芳香杂环为π-桥,1,8-萘酰二胺(1,8-Naphthalimide, NI)分子片段为端基的新型π-共轭化合物作为有机太阳能电...为了提高有机太阳能电池(Organic solar cells, OSCs)给体材料的光吸收效率,本文设计了系列以噻吩异靛蓝分子片段为中心,不同芳香杂环为π-桥,1,8-萘酰二胺(1,8-Naphthalimide, NI)分子片段为端基的新型π-共轭化合物作为有机太阳能电池给体材料.利用量子化学中的密度泛函理论和含时密度泛函理论方法,对所设计的化合物的光学和电子性质进行了研究,探究分子结构与光谱和电子性质之间的联系.计算结果表明,通过在母体化合物中引入不同的π-桥,可以有效调节所设计分子的前线分子轨道能级、能隙和光谱性质.但是,其对设计分子的几何结构影响不大.设计的化合物分子均具有窄的能隙,在可见光和近红外光谱(NIR)区都有强吸收,这有利于提高有机太阳能电池光吸收效率.前线分子轨道能级分析发现,部分设计的化合物能级与典型富勒烯受体材料相匹配,可选用传统PCBM,bisPCBM和PC_(71)BM作为受体材料,另一部分设计化合物,则应考虑选用其他的太阳能电池受体材料.研究结果表明,本文所设计的化合物可作为具有红光或NIR区有强吸收的高效太阳能电池给体材料应用于太阳能电池中.本研究为开发和合成新型高效有机太阳能给体材料提供理论依据.展开更多
文摘Two new manganese(Ⅱ ) trinuclear complexes and two new nickel (Ⅱ) trinuclear compIexes, namely, [Mn3 (BZT ) (Phen )6] (ClO4 )3 (complex 1 ), [Mn (BZT)· (Nphen )6] (ClO4 )3 (complex 2), [Ni3 (BZT) (Phen)6] (ClO4 )3· 5H2O (complex3) and [Ni3 (BZT ) (Nphen )6] (ClO4 )3 (complex 4 ) (BZT = 1, 3, 5-benzenetricarboxylato, Phen = 1, 10-phenthroline, Nphen = 5-nitro-1, 10-phenanthroline )have been synthesized. The complexes were characterized using elemental analysis,IR and electronic reflection spectra. These complexes are proposed to have extended 1, 3, 5-benzenetricarboxylato-bridged structure and to consist of three manganese (Ⅱ) or three nickel(Ⅱ). The X-band ESR spectra of the complex 1 and complex 2were recorded at room temperature. The variable-temperature magnetic susceptibilities of complex 1 and complex 3 were measured over 4. 2-300 K. According to experimental results of the variable-temperature magnetic susceptibility, the magnetic interaction between the paramagnetic centers is too weak to be detected using the usual magnetic susceptibility technique.
基金This work was supported by the National Natural Science Foundation of China (No. 20271043) and Natural Science Foundation of Shandong Province (Y2005B25)
文摘A three-dimensional complex [Cd（μ1,3-SCN）2（dmpo）]n has been synthesized with μ1,3-SCN^- and dmpo as mixed bridge ligands. The crystal belongs to monoclinic, space group C2/c with a = 15.648（2）, b = 15.126（2）, c = 11.9773（15） A, β= 112.416（2）°, V= 2620.7（6） ,A, Z= 8, C9H9CdN3OS2, Mr = 351.71, Dc = 1.783 g/cm^3, F（000） = 1376 and μ = 1.967 mm^-1. The structure was refined to R = 0.0260 and wR = 0.0647 for 2186 observed reflections （I 〉 2σ（I））. In the crystal the Cd（Ⅱ） ions are coordinated by ,μ1,3-SCN^- bridge ligands to form the crossing chains on the adjacent planes, and these chains are further joined by μ-dmpo mono-dentate bridge ligands leading to a three-dimensional structure. The complex exhibits strong fluorescent emission property.
基金This work was supported by the National Natural Science Foundation of China (No. 20271043) and Natural Science Foundation of Shandong Province (No. Y2002B10)
文摘The mono-nuclear complex [Cdq3][Cd（qH）3]（ClO4）CH3OH has been synthesized by 8-quinolinol and hydrated cadmium perchlorate in methanol solution. The crystal belongs to triclinic, space group P/ with a = 11.1449（15）, b = 13.3334（18）, c = 17.654（2）A°,α = 85.555（2）, β= 88.497（2）, γ= 75.681（2）°, V = 2534.1（6） A°^3, Z = 1, C110H86Cd4Cl2 N12O22, Mr = 2448.41, Dc =1.604 g/cm^3, F（000） = 1232 and μ = 0.961 mm^-1. The structure was refined to R = 0.0387 and wR =0.0973 for 7775 observed reflections （1 〉 2σ（I））. In this crystal there exist two independent mononuclear complexes of [Cdq3]^- and [Cd（qH）3]^2＋. Each cell contains two [Cdq3]^- anions, two [Cd（qH）3]^2＋ cations, two ClO4^- anions and two methanol molecules.
文摘CuLaSm(C4O4 )4(H2O)16]·2H2O was obtained as a single crystal from a mixture of squaric acid, lanthanum chloride, samarium chloride, and copper chloride in water. The complex crystallized in the monoclinic system, space group P2_1,with a=6. 728(1) . b=32. 117(9),c=8. 150(1) A ,β=111. 60(1),Z=2, M_r=1125. 24, V= 1637(1 ) A3, Dc= 2. 28g/cm3, μ(MoKα) = 38. 36 cm-1, F(000)= 1104, R= 0. 040 for 2823 independent observed reflections. The coordinated environments of the lanthanides are a 4-capped square antiprism and a 4,4, 4-tricapped trigonal prism, and that of the copper is a distorted octahedron. The complex is the first example that contains copper and two kinds of different lanthanides when the squarate is employed as the ligand.
文摘为了提高有机太阳能电池(Organic solar cells, OSCs)给体材料的光吸收效率,本文设计了系列以噻吩异靛蓝分子片段为中心,不同芳香杂环为π-桥,1,8-萘酰二胺(1,8-Naphthalimide, NI)分子片段为端基的新型π-共轭化合物作为有机太阳能电池给体材料.利用量子化学中的密度泛函理论和含时密度泛函理论方法,对所设计的化合物的光学和电子性质进行了研究,探究分子结构与光谱和电子性质之间的联系.计算结果表明,通过在母体化合物中引入不同的π-桥,可以有效调节所设计分子的前线分子轨道能级、能隙和光谱性质.但是,其对设计分子的几何结构影响不大.设计的化合物分子均具有窄的能隙,在可见光和近红外光谱(NIR)区都有强吸收,这有利于提高有机太阳能电池光吸收效率.前线分子轨道能级分析发现,部分设计的化合物能级与典型富勒烯受体材料相匹配,可选用传统PCBM,bisPCBM和PC_(71)BM作为受体材料,另一部分设计化合物,则应考虑选用其他的太阳能电池受体材料.研究结果表明,本文所设计的化合物可作为具有红光或NIR区有强吸收的高效太阳能电池给体材料应用于太阳能电池中.本研究为开发和合成新型高效有机太阳能给体材料提供理论依据.
