Geometry and conformation of cyclopropane derivatives having σ-acceptor and σ-donor substituents: a theoretical and crystal structure database study

Cruz-Cabeza, A.J.; Allen, F.H.

doi:10.1107/S0108768111054991

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 1
Ring bond-length asymmetry in cyclopropane due to (a) π-acceptor substituents in the cis-bisected (left) or trans-bisected (right) conformations [the R₁—R₂ bond may be double, delocalized double, triple or aromatic], (b) σ-acceptor substituents (e.g. halogen) and (c) σ-donor substituents (e.g. SiMe₃). The asymmetry (elongation or shortening) in each vicinal bond is one half of the absolute asymmetry (shortening or elongation) induced in the distal bond. Part (d) shows the nomenclature used in this paper: substituents are denoted as X, with the mid-point of the distal bond (M) being used in conformational calculations as noted in the text.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 68| Part 2| April 2012| Pages 182-188

doi:10.1107/S0108768111054991

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