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- Title
A Constrained Disorder Refinement: 'Reinvestigation of 'Single-Crystal X-ray Structure of 1,3-Dimethylcyclobutadiene' by M. Shatruk and I. V. Alabugin'.
- Authors
Legrand, Yves‐Marie; Dumitrescu, Dan; Gilles, Arnaud; Petit, Eddy; van der Lee, Arie; Barboiu, Mihail
- Abstract
Shatruk and Alabugin propose an alternative structural model for the observed electron density that we have attributed to the photochemical formation of 1,3-dimethylcyclobutadiene in a protective solid crystalline matrix. The main criticism from Shatruk and Alabugin concerns the modeling of the disorder in the calixarene cavity and in particular the neglect of a residual electron density close to the O1 atom. We published ( Chem. Eur. J. 2011, 17, 10021) our opinion concerning this 'ignored peak' in the Supporting Information of the paper. The current response to the Correspondence demonstrates that Shatruk and Alabugin have over-modeled our data by assigning a small electron density peak, which is hardly more than the density corresponding to a hydrogen atom, to an under-occupied oxygen site, using inappropriate refinement contraints.
- Publication
Chemistry - A European Journal, 2013, Vol 19, Issue 15, p4946
- ISSN
0947-6539
- Publication type
Article
- DOI
10.1002/chem.201203234