Planarity takes over in the CxHxP6−x (x = 0–6) series at x = 4
- 24 August 2011
- journal article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 13 (46), 20549-20556
- https://doi.org/10.1039/c1cp21959f
Abstract
In this work we examine a structural transition from non-planar three-dimensional structures to planar benzene-like structures in the CxHxP6−x (x = 0–6) series. The global minima of P6, CHP5, and C2H2P4 species are benzvalene-like structures. The benzvalene and benzene-like structures of C3H3P3 are close in energy with the former being slightly more stable at our best level of theory. The transition occurs at x = 4 (C4H4P2), where the benzene-like structures become significantly more stable than the benzvalene-like structures. We show that the pseudo Jahn–Teller effect, which is responsible for the deformation of planar P6, CHP5, and C2H2P4 structures, is completely suppressed at x = 3 (benzene-like structures of C3H3P3). We present NICSzz values of all the benzene-like isomers in the series.Keywords
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