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本文报道一个新的三核钼原子簇化合物在室温和77K固态和液态的EPR谱,这些谱均呈现出a,b两套谱线的叠加,分析谱线的强度比,线宽和谱参数,认为g值较大的a谱归属于三核钼原子簇化合物,而b谱归属于单核钼杂质。从由X射线晶体结构方法确定的空间结构出发,三核钼原子簇化合物可能有两种分子形式:Mo3(μ3-S)(μ2-S)3Cl[S2P(OEt)2]4 1Mo3(μ3-S)(μ2-S)(μ2-Cl)2Cl[S2P(OEt)2]4 2分别用简单量子化学理论和EHMO法计算出未配对电子所处的分子轨道,求出g1和g1,并与EPR实验值相比较,认为该化合物的分子式应为2,簇骼{Mo3}属七电子体系,在77K温度下,其未配对电子主要局域在三个钼原子所组成的近似等腰三角形簇骼的顶点钼原子周围。 相似文献
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标题化合物晶体属于单斜晶系,空间群为P21/α晶胞参数:α=8.524(3),b=16.962(1)A,c=13.744(1)A,β=98.05(1),V=1967.4(10)A[3],Dc=1.821g/cm[3],z=4.测定结果证实双希夫碱C21H17ClN2O3在Cu(II)离子的催化下,不仅分子构型发生了变化,而且出现了一个新的反应,即在生成双核铜(II)配合物的同时,双希夫碱分子中的2-甲氧基被转化成羟基,得到稳定的平面型双核铜(II)配合物[Cu2(C20H12ClN2O3].2H2O.根据简单的EHMO计算,对所得到的结果作了适当的说明。 相似文献
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α-Keggin结构钼硅四电子杂多蓝的量子化学研究 总被引:3,自引:0,他引:3
采用半经验的INDO法,首次完成了α-Keggin 结构钼硅四电子杂多蓝K~ 3H~ 5[Simo^v~4-Mo^Ⅵ~8O~4~0].12H~2O量子化学计算,获得102个成键轨道和68 个反键轨道,轨道能级,键序及电荷等数据,证明了杂多酸盐还原产物杂多蓝,还原后Keggin结构阴离子中各原子上电子云密度重新分配,产生一定程度的结构畸变, 但仍保持α-Keggin结构,最高占据轨道由组成分子的各原子轨道组成,其中的桥氧(O~b'O~c)成分较多,表明O~b'O~c为分子中的主要化学活性点HOMO和LUMO为负值, 表明仍可进一步接受电子生成四电子以上的杂多蓝,Muliken分析进一步证明了还原钼原子的位置. 相似文献
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卤代苯和苯酚衍生物的位电荷密度能和logKow与-lgLC50的QSAR研究 总被引:7,自引:0,他引:7
以简易的量子化学方法计算了二十多种卤代苯和苯酚衍生物的FMO位电荷密度 能,并进行定量结构-活性相关(quantitive structrue biodegradability)研究 ,获得满意的结果。最后从生物酶促反应本质、污染物-生物酶的轨道控制反应角 度对QSAR提出新的解释。 相似文献
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Wu Zhong Chao 《General Relativity and Gravitation》1999,31(2):223-231
For a spherically symmetric vacuum model with anegative cosmological constant, a complex constrainedinstanton is considered as the seed for the quantum paircreation of Schwarzschild-anti-de Sitter black holes. The relative creation probability isfound to be the exponential of the negative of the blackhole entropy. The black hole entropy is known to be onequarter of the black hole horizon area. In the absence of a general noboundary proposal foropen creation, the constrained instanton approach isused in treating both the open and closed pair creationsof black holes. 相似文献
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Quantum Black Hole 总被引:1,自引:0,他引:1
Wu Zhong Chao 《General Relativity and Gravitation》1998,30(1):115-121
Creation of a black hole in quantum cosmology is the third way of black hole formation. In contrast to the gravitational collapse from a massive body in astrophysics or from the quantum fluctuation of matter fields in the very early universe, in the quantum cosmology scenario the black hole is essentially created from nothing. The black hole originates from a constrained gravitational instanton. The probability of creation for all kinds of single black holes in the Kerr-Newman family, at the semiclassical level, is the exponential of the total entropy of the universe, or one quarter of the sum of both the black hole and the cosmological horizon areas. The de Sitter spacetime is the most probable evolution at the Planckian era. 相似文献
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U. Kasper 《General Relativity and Gravitation》1997,29(2):221-233
The Hamilton formalism of cosmological models in fourth-order theories of gravity is considered. An approach to constructing the Hamilton function is presented which starts by replacing the second order derivatives of configuration space coordinates by functions depending on these coordinates, its first order derivatives, and additional variables playing the role of configuration space coordinates. This formalism, which does not resort to the Ostrogradski or Dirac formalism, is elucidated and applied to examples. For a special class of Lagrange functions, it is demonstrated that the canonical coordinates of the considered formalism and of the Ostrogradski formalism are related via a canonical transformation. The canonical transformation is a transformation of the configuration space coordinates and a transformation of momentum components induced by the transformation of the configuration space coordinates for a special element of the class of Lagrange functions mentioned. The Wheeler-DeWitt equations belonging to this Lagrange function are related via minisuperspace coordinate transformations. 相似文献