Jump to main content
Jump to site search

Issue 46, 2011
Previous Article Next Article

Planarity takes over in the CxHxP6−x (x = 0–6) series at x = 4

Author affiliations

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.

Graphical abstract: Planarity takes over in the CxHxP6−x (x = 0–6) series at x = 4

Back to tab navigation

Supplementary files

Additions and corrections

Publication details

The article was received on 15 Jun 2011, accepted on 01 Aug 2011 and first published on 24 Aug 2011


Article type: Paper
DOI: 10.1039/C1CP21959F
Citation: Phys. Chem. Chem. Phys., 2011,13, 20549-20556
  •   Request permissions

    Planarity takes over in the CxHxP6−x (x = 0–6) series at x = 4

    T. R. Galeev and A. I. Boldyrev, Phys. Chem. Chem. Phys., 2011, 13, 20549
    DOI: 10.1039/C1CP21959F

Search articles by author

Spotlight

Advertisements