Symmetry and distortive π-electrons in two- and three-dimensional conjugated systems

Literature Information

Publication Date 2002-02-22
DOI 10.1039/B109712C
Impact Factor 3.676
Authors

A. Rassat


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Abstract

The distortive effect of π electrons in conjugated systems in two and three dimensions is modelled, following Heilbronner, by varying Hückel bond parameters subject to retention of a constant sum around each graph vertex. For this simplified model a symmetry theorem gives the numbers and types of distortion modes that lead away from the σ optimal geometry. General results are given for linear and cyclic polyenes, linear and cyclic acenes, and carbon prisms. Connections between Heilbronner modes, eigenvectors of the bond polarisability matrix and the frontier-orbital rule for symmetry lowering are established. An application to the C60 fullerene shows that the seven most distortive of its 24 symmetry-distinct π modes are well modelled by the set of seven non-totally symmetric Heilbronner modes, and confirms that this system lies below the threshold for spontaneous distortion to non-icosahedral symmetry.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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.

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