Origin of steric hindrance in ethane
Origin of steric hindrance in ethane
复制标题
乙烷空间位阻的起源
DOI：
10.1002/qua.560500204
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发表时间：
1994
影响因子：
2.2
通讯作者：
H. Ichikawa
中科院分区：
文献类型：
--
作者：
H. Tokiwa;H. Ichikawa
空间位阻一直被认为是非键原子排斥的结果，并根据经验得到的范德华半径来测量。作者使用能量分量相对于核坐标的偏导数来寻找空间位阻的原因。结果表明，静电相互作用不会产生空间位阻，但对电子运动的限制会产生位阻。也就是说，动能压强是空间位阻的第一个原因。©1994 John Wiley&Sons，Inc.
Steric hindrance has been regarded as a result of nonbonding atomic repulsion and measured in terms of empirically obtained van der Waals radii. The authors sought the cause of steric hindrance using the partial derivatives of the energy-components with respect to a nuclear coordinate. The results show that electrostatic interactions do not produce steric hindrance but the restriction on electron-movement does. Namely, the kinetic energy pressure is the first cause of steric hindrance. © 1994 John Wiley & Sons, Inc.