Can ring strain be realized in momentum space?

被引:7
|
作者
Balanarayan, P. [1 ]
Gadre, Shridhar R. [1 ]
机构
[1] Univ Poona, Dept Chem, Pune 411007, Maharashtra, India
关键词
D O I
10.1021/ja056883h
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
An increased electron momentum density (EMD) at low momentum is proposed to be an indicator of ring strain, with the nature of the function tending toward a maximum. A p-space Hirshfeld atomic partitioning scheme is applied for analyzing the effect of strain on molecular EMDs. The Hirshfeld momentum densities for a strained system show an increase in the population for the carbons with the hydrogens becoming more positive in comparison with an unstrained reference molecule. The manifestation of strain in cage-like hydrocarbons such as tetrahedrane, cubane, prismane, etc. as well as their nitrogen-substituted analogues is clearly seen in terms of EMDs.
引用
收藏
页码:10702 / 10706
页数:5
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