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

文献情報

出版日 2011-08-24

DOI 10.1039/C1CP21959F

インパクトファクター 3.676

著者

Timur R. Galeev, Alexander I. Boldyrev

原文を見る

要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.