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Cited by 5Crystal structures of chemical compoundsAdvanced Chemical Physics StudiesAdvanced Physical and Chemical Molecular Interactions

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Determining molecular structure, coordination geometry, and molecular symmetry using a continuous symmetry operation measure software

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Nielsen, Villads R. M., Just Sørensen, Thomas·2025·Nature Communications
DOI 10.1038/s41467-025-66054-7PMC PMC12706060

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Abstract

Chemists have a strong language describing and defining idealized polyhedra P and symmetry point groups G, but no efficient measure to correlate these to real molecular structures Q. The Continuous Symmetry operation Measure changes this by providing automated symmetry determination and a yardstick for quantifying deviations from symmetry. Symmetry and structure have been ascribed through experience, but this approach is error-prone and provides no measure that can correlate molecular structure to molecular properties. The Continuous Symmetry operation Measure tool solves this issue as it can quantify the symmetry of any structure that can be described as a list of points in space. Here, we compare the Continuous Symmetry Measure, the Continuous Shape Measure, and the Continuous Symmetry operation Measure approaches and demonstrate how the Continuous Symmetry operation Measure can be used as a tool to determine the molecular structure, the coordination geometry, and the symmetry of water, organic molecules, transition metal complexes, and lanthanide compounds. We conclude that the Continuous Symmetry operation Measure is not limited by any of the restrictions present in the other methods and allows a detailed analysis of e.g. phase changes and luminescence.

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200 of 205 shown

Metadata

Authors
Nielsen, V. R. M., & Just Sørensen, T.
Affiliations
University of Copenhagen (DK)
ORCID
Venue
Nature Communications
Publisher
Springer Science and Business Media LLC
Published
2025-11-21
Volume
16
Issue
1
Pages
11122-11122
ISSN
2041-1723 (ISSN-L)
DOI
10.1038/s41467-025-66054-7
PMC
PMC12706060
OpenAlex
W4416506368
Cited by
5
References
2
Citations by year
2026: 5
FWCI
1.10
Type
journal article
Language
en
Open access
Licence
Locations
  • Nature Communications (publishedVersion, cc-by-nc-nd)
  • Research Square (acceptedVersion, cc-by)
  • Europe PMC (PubMed Central) (publishedVersion, cc-by-nc-nd)
  • PubMed (publishedVersion)
  • PubMed Central (publishedVersion, cc-by-nc-nd)
  • Research at the University of Copenhagen (University of Copenhagen) (publishedVersion, cc-by-nc-nd)
  • DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion, cc-by-sa)
Funders
  • Novo Nordisk Fonden
  • Teknologi og Produktion, Det Frie Forskningsråd
  • Carlsbergfondet
Topics
  • Physical Sciences › Chemistry › Inorganic Chemistry › Crystal structures of chemical compounds
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Keywords
molecular symmetry, coordination geometry, molecular structure determination, polyhedra, transition metal complexes, lanthanide compounds, water, phase transitions, luminescence

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