Can ring strain be realized in momentum space?

Balanarayan, P. ; Gadre, Shridhar R. (2006) Can ring strain be realized in momentum space? Journal of the American Chemical Society, 128 (33). pp. 10702-10706. ISSN 0002-7863

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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.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:86949
Deposited On:14 Mar 2012 08:01
Last Modified:14 Mar 2012 08:01

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