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41.
Summary Electronic structure of hydrogen nitryl HNO2, a yet not identified entity, and the path of its possible isomerization totrans-HONO have been investigated byab initio SCF and MRD-CI computations using the 6-31G** basis set. HNO2 isC
2v
-symmetric and its ground state (1
A
1) is less stable thantrans-HONO by 66 kJ/mol (with the SCF vibrational zero-point energy correction). The lowest two excited singlet states (1
A
2 and1
B
1) are nearly degenerate, their vertical excitation energies being predicted to be 4.8 eV. The isomerization path is traced by the CASSCF procedure and the activation barrier height is evaluated by the CI treatment. HNO2 in its ground state isomerizes totrans-HONO by maintaining the planar (C
s-symmetric) structure. The activation energy is calculated to be 171 kJ/mol, which is clearly lower than the calculated H-N bond energy (253 kJ/mol). The transition state seems to be more adequately described as an interacting system of proton and the nitrite anion rather than as a pair of two fragment radicals. 相似文献
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45.
A new nickel(Ⅱ)-dicyanamide compound, [Ni(dca)2(en)]n (1) (dca=dicyanamide anion, [N(CN)2]-); en=ethylene diamine), has been synthesized and its structure has been determined by single crystal X-ray diffraction analysis. The crystal is monoclinic, space group P21/n with unit cell dimensions: a=0.694 3(1) nm, b=1.041 5(2) nm, c=1.4132(2) nm, and β=90.381°, Z=4, V=1.011 0(3) nm3. In this compound, the adjacent nickel atoms are connected by dca all in μ1,5-bridging mode to form ladder-like units, which are linked with double dca bridges to generate a regular infinite stair-like structure. Temperature-dependent magnetic susceptibility was also characterized for this compound. CCDC: 208276. 相似文献
46.
无溶剂一锅法合成1,4-二氢吡啶 总被引:6,自引:0,他引:6
碳酸氢铵、醛和1, 3-二羰基化合物于70 ℃无溶剂条件下缩合以86~97%的产率得到1, 4-二氢吡啶. 相似文献
47.
48.
The new misfit layer compound (LaSe)1.14(NbSe2)2 has been synthesized from the elements at 1050- and its structure has been determined by a composite approach. The structure has an alternating stacking sequence of [LaSe] and two [NbSe2] layers along the c direction. The misfit of the two different layers is occurring along the a direction: a1(LaSe)=6.0191 Å and a2(NbSe2)=3.4372 Å therefore yielding a ratio of 1.751 which is very close to 7/4. An investigation of electrical resistivity was done. The crystal shows superconducting properties at 5.3 K. 相似文献
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50.
配合物形成的三维超分子体系—[Ni(C_6H_4O_2N)_2(H_2O)_4]的水热法合成、晶体结构及热分析 总被引:7,自引:0,他引:7
采用水热法用Ni(NO3)26H2O和异烟酸制备出了一种新的由配合物形成的三维超分子体系—[Ni(C6H4O2N)2(H2O)4],并通过X射线衍射对其晶体结构进行了测定。 该晶体属三斜晶系,空间群为Pī, 所得晶胞参数为: a = 6.9228(4), b = 9.6664(19),c = 6.322(1) , a = 96.86(3), b = 113.33(3), g = 110.35(3)°, V = 347.6(1) 3, Z = 1, Mr = 374.98, Dc = 1.791 g/cm3, F(000) = 194, m = 1.443 mm-1。用1362个可观察的 (I > 2s(I))衍射点,修正123个结构参数, 最终偏离因子R = 0.0444,wR = 0.1271。在组成该化合物的基本结构单元[Ni(C6H4O2N)2(H2O)4]中,Ni处于1个稍微拉长的八面体的中心; 各个结构单元之间通过氢键OH…O相互连接,形成了无限伸展的具有层状结构的三维超分子体系。 另外,从差热及热重曲线可以看出,该化合物加热到154 ℃时开始分解, 首先失去4个H2O,再失去2个异烟酸根,最后残余物为NiO。 相似文献