τ8: an Angle-Based Geometry Index for 8-Coordinate Complexes
8 affiliations
- 1Chemical Sciences Division
- 2Lawrence Berkeley National Laboratory
- 3Physical and Life Sciences Directorate
- 4Lawrence Livermore National Laboratory
- 5Department of Chemistry
- 6University of Connecticut
- 7Department of Nuclear Engineering and Department of Chemistry
- 8University of California, Berkeley
Abstract
An angle-based geometry index for the direct comparison of 8-coordinate molecular complexes is presented herein. The method was designed as a readily accessible tool to evaluate experimental coordination complexes via the degree of distortion between the three most common interconvertible 8-vertex polyhedra for molecular compounds: square antiprism, biaugmented triangular prism, and dodecahedron. Analogous to the well-established geometric analysis methods for 4- and 5-coordinate compounds (τ4 and τ5, respectively), τ8 assesses the geometry of an 8-coordinate compound based on the angles around the metal center formed through ligand coordination contrasting with other methods utilizing the angles between polyhedral faces. This is an alternative and complementary approach to evaluating the central metal geometries of 8-coordinate compounds, designed to bolster the growing field of high-coordinate metal complex chemistry and provide a readily implemented framework for comparative analysis.
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BibTeX
@misc{peterson2026anglebased,
title = {{τ8: an Angle-Based Geometry Index for 8-Coordinate Complexes}},
author = {Appie Peterson and S. Olivia Gunther and David K. Shuh and Gaël Ung and Rebecca J. Abergel},
howpublished = {ChemRxiv},
year = {2026},
month = sep,
doi = {10.26434/chemrxiv.15009510/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009510/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - τ8: an Angle-Based Geometry Index for 8-Coordinate Complexes
AU - Appie Peterson
AU - S. Olivia Gunther
AU - David K. Shuh
AU - Gaël Ung
AU - Rebecca J. Abergel
PY - 2026
DA - 2026/09/27
PB - ChemRxiv
DO - 10.26434/chemrxiv.15009510/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009510/v1
AB - An angle-based geometry index for the direct comparison of 8-coordinate molecular complexes is presented herein. The method was designed as a readily accessible tool to evaluate experimental coordination complexes via the degree of distortion between the three most common interconvertible 8-vertex polyhedra for molecular compounds: square antiprism, biaugmented triangular prism, and dodecahedron. Analogous to the well-established geometric analysis methods for 4- and 5-coordinate compounds (τ4 and τ5, respectively), τ8 assesses the geometry of an 8-coordinate compound based on the angles around the metal center formed through ligand coordination contrasting with other methods utilizing the angles between polyhedral faces. This is an alternative and complementary approach to evaluating the central metal geometries of 8-coordinate compounds, designed to bolster the growing field of high-coordinate metal complex chemistry and provide a readily implemented framework for comparative analysis.
ER -