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堆积效应与弱共价键分子结构的模拟
PACKING EFFECT AND THE SIMULATION OF MOLECULAR STRUCTURES OF WEAK COVALENT COMPOUNDS
【摘要】 <正> 在有限的空间中排列物体时,被排列物体的几何因素对排列方式会产生影响。我们将这种效应称为“堆积效应”。用积木游戏可形象说明堆积效应。如在一个圆形积木盒中放进四块圆积木(图1),显然这些积木不能任意排列。积木B只能分别置于积木A的两侧。它们“摄动”的范围是很小的。同样,在配位化合物的分子结构中,配位空间只有4π立体角,
【Abstract】 In weak covalent bonding, the ligand arrangement around the < metal ion like cones joint at the same apex and linked with springs to each other is similar to packing of toy. building blocks. By assuming.1. the vector sum of the ligand SAF. r equals to zero2. square sum of the gaps between the neighbouring ligands reaches to mininumas packing principles for the ligand arrangement, the Conpacks program was designed to define the ligand positions around the metal ion. On input of fan angles or solid angle factors of the ligands, the bond angle was simulated as result of the angle between the cone axes, which is in good agreement with the reported structural data.Systimatic ’study of molecular geometry in accordance with the ligand size could be realized by the structure packing diagram, which gives directly the bond angle dependence on the ligand fan angles.The odd-even effect that the structures with odd number ligands are less stable than the structures with even number ligands was discussed in terms of unproper packing in the odd number ligands arrangement.
- 【文献出处】 结构化学 ,Chinese Journal of Structural Chemistry , 编辑部邮箱 ,1986年04期
- 【被引频次】1
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