Issue 34, 2024

Quantifying near-symmetric molecular distortion using symmetry-coordinate structural decomposition

Abstract

We imagine molecules to be perfect, but rigidified units can be designed to bend from their ideal shape, discarding their symmetric elements as they progress through vibrations and larger, more permanent distortions. The shape of molecules is either simulated or measured by crystallography and strongly affects chemical properties but, beyond an image or tabulation of atom-to-atom distances, little is often discussed of the accessed conformation. We have simplified the process of shape quantification across multiple molecular types with a new web-accessible program – SCSD – through which a molecular subunit possessing near-symmetry can be dissected into symmetry coordinates with ease. This parameterization allows a common set of numbers for comparing and understanding molecular shape, and is a simple method for database analysis; this program is available at https://www.kingsbury.id.au/scsd.

Graphical abstract: Quantifying near-symmetric molecular distortion using symmetry-coordinate structural decomposition

Supplementary files

Article information

Article type
Edge Article
Submitted
11 Mar 2024
Accepted
01 Aug 2024
First published
06 Aug 2024
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2024,15, 13638-13649

Quantifying near-symmetric molecular distortion using symmetry-coordinate structural decomposition

C. J. Kingsbury and M. O. Senge, Chem. Sci., 2024, 15, 13638 DOI: 10.1039/D4SC01670J

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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