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The novel complex {[Co(bipy)(azpy)2(NCS)2]·H2O}n (where bipy=4,4′-bipyridine, azpy=4,4′-azobisp- yridine) has been synthesized and characterized by elemental analyses, IR, UV, thermal analyses, and vari-able-temperature magnetic susceptibility. The crystal (C32H26CoN12OS2, Mr=717.70) belongs to the orthorhombic, space group Pnna, a=2.21312(16)nm, b=1.40403(10)nm, c=1.14237(8)nm, V=3.5497(4)nm3, Z=4, Dc=1.343g·cm-3, μ=0.645mm-1, F(000)=1476, and final R1=0.0691, wR2=0.1129 for 231 parameters and 1674 observed reflections [I >2.00σ(I)]. The Co(Ⅱ) atom is, in a distorted octahedral geometry, coordi-nated by six nitrogen atoms from two bridging bipy, two monodentate azpy, and two thiocyanate groups. The bridging ligand bipy links Co(Ⅱ) atoms to form the infinite “rod" with terminal coordination azpy ligand acting as sidearms. Unprecedented three parallel interpenetrating two-dimensional (4,4) networks and novel infinite triple helices are formed via hydrogen-bonding interactions. CCDC: 155588. 相似文献
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对标题异构化体系,在Gaussian 94程序的高水平MP4/6-311G**下,进行了全参数几何优化、能量、频率等计算,得到了它们电子结构的相对稳定性.同时用统计热力学计算了Rg-HCl、Rg-ClH(Rg=Ne,Ar)等异构体的热力学性质及它们的相互转化的平衡常数等.结果表明:不同构型的稳定性是随实验温度变化的,两种构型也可在某一温度下共存.这一结果不同于仅通过电子结构能所作出的某异构体较稳定的简单推断,而是提醒人们对一些弱键体系,要考虑温度与熵效应的重要性. 相似文献
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<正>Under hydrothermal conditions,homochiral ligand(4aR,8aR)-2,3-di(thiophen-2-yl)-decahydroquinoxaline (DTDCQ) reacted with CuBr to give 1D helical chain complexes[(DTHHQ)CuBr]_n(1).Single crystal X-ray determination shows that compound 1 crystallize in chiral space groups P2_12_12_1 and the experimental result indicated that 1 has SHG(second harmonic generation) active with approximate responses 0.4 times that of urea,Fluorescent analysis showed it exhibits one intense emission band at 377 nm when the exciting radiation was set at 340 nm. Dielectric constant of compound 1 were measured at different frequencies at room temperature. 相似文献
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半夹芯式碳硼烷16e金属有机化合物Cp Co(S2C2B10H10)与重氮乙酸乙酯及联烯在室温下反应,生成化合物1和2。在化合物1和2中,一分子重氮乙酸乙酯与一分子联烯以头-头方式插入Co-B键之间使碳硼烷B(3)/(6)位发生B-H键活化生成B-C键,另有一分子重氮乙酸乙酯使Co-S断裂形成硫叶立德。分别采用红外、核磁、元素分析、质谱和单晶X射线衍射等表征方法对化合物1和2进行了结构表征。 相似文献
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