ja056883h_si_001.pdf (55.81 kB)
Can Ring Strain Be Realized in Momentum Space?
journal contribution
posted on 2006-08-23, 00:00 authored by P. Balanarayan, Shridhar R. GadreAn 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.