Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors

Peter R. Spackman, Arnaud Grosjean, Sajesh P. Thomas, Durga Prasad Karothu, Panče Naumov, Mark A. Spackman

Research output: Contribution to journalReview articlepeer-review


This review presents a critical and comprehensive overview of current experimental measurements of complete elastic constant tensors for molecular crystals. For a large fraction of these molecular crystals, detailed comparisons are made with elastic tensors obtained using the corrected small basis set Hartree–Fock method S-HF-3c, and these are shown to be competitive with many of those obtained from more sophisticated density functional theory plus dispersion (DFT-D) approaches. These detailed comparisons between S-HF-3c, experimental and DFT-D computed tensors make use of a novel rotation-invariant spherical harmonic description of the Young's modulus, and identify outliers among sets of independent experimental results. The result is a curated database of experimental elastic tensors for molecular crystals, which we hope will stimulate more extensive use of elastic tensor information—experimental and computational—in studies aimed at correlating mechanical properties of molecular crystals with their underlying crystal structure.

Original languageEnglish (US)
JournalAngewandte Chemie - International Edition
StateAccepted/In press - 2021


  • computational chemistry
  • elastic constants
  • elastic tensors
  • mechanical properties
  • molecular crystals

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)


Dive into the research topics of 'Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors'. Together they form a unique fingerprint.

Cite this