title: Can ring strain be realized in momentum space?
abstract: 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.
authors.affiliation: Contribution from the Department of Chemistry, University of Pune, Pune 411007, India.
authors.forename: P
authors.initials: P
authors.lastname: Balanarayan
authors.forename: Shridhar R
authors.initials: SR
authors.lastname: Gadre