Deformation density studies of ring systems. 2. The ...

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Title Deformation density studies of ring systems. 2. The deformation density of the diazirine ring in the X-ray structure of 3-[(p-Nitrophenoxy) methyl]-3-chlorodiazirine
Author(s) W. Kwiatkowski, P. K. Bakshi, T. S. Cameron, Michael T. H. Liu
Journal Journal of the American Chemical Society
Date 1994
Volume 116
Issue 13
Start page 5747
End page 5753
Abstract The crystal structure and electron density of 3-[(p-nitrophenoxy)methyl]-3-chlorodiazirine have been analyzed using single crystal X-ray diffraction at 208 K with Mo K alpha radiation to a resolution of sin(theta(max))/lambda = 1.126 Angstrom(-1). A total of 10 440 measured reflections gave 7742 unique reflections with R(m) = 0.026. A multipole atomic density model was fitted to these reflections to give an R(F) = 0.0311. The deformation density of the phenyl portion of the compound is as expected. The dynamic deformation density of the diazirine ring, however, suggests that the bonding in the three-membered ring is a combination of the classical severely-strained cr bonding system with a significant contribution of a a donation from the N=N to an sp(2) carbon. This observation is placed in the context of similar proposals for the bonding in cyclopropanes.

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