Complexity Parameters for Molecular Solids

Structural complexity measures based on Shannon information entropy are widely used for inorganic crystal structures. However, the application of these parameters for molecular crystals requires essential modification since atoms in inorganic compounds usually possess more degrees of freedom. In thi...

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Bibliographic Details
Published in:Symmetry (Basel) 2021-08, Vol.13 (8), p.1399
Main Authors: Banaru, Alexander M., Aksenov, Sergey M., Krivovichev, Sergey V.
Format: Article
Language:English
Subjects:
Complexity
coordination number
Crystal structure
crystallographic net
Entropy (Information theory)
information measure
Inorganic compounds
Mathematical analysis
Orbits
Parameter modification
Phase transitions
Symmetry
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Summary:Structural complexity measures based on Shannon information entropy are widely used for inorganic crystal structures. However, the application of these parameters for molecular crystals requires essential modification since atoms in inorganic compounds usually possess more degrees of freedom. In this work, a novel scheme for the calculation of complexity parameters (HmolNet, HmolNet,tot) for molecular crystals is proposed as a sum of the complexity of each molecule, the complexity of intermolecular contacts, and the combined complexity of both. This scheme is tested for several molecular crystal structures.
ISSN:2073-8994
2073-8994
DOI:10.3390/sym13081399