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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| Format: | Article |
| Language: | English |
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MDPI AG
2021-08-01
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| Series: | Symmetry |
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| Online Access: | https://www.mdpi.com/2073-8994/13/8/1399 |
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| author | Alexander M. Banaru Sergey M. Aksenov Sergey V. Krivovichev |
| author_facet | Alexander M. Banaru Sergey M. Aksenov Sergey V. Krivovichev |
| author_sort | Alexander M. Banaru |
| collection | DOAJ |
| description | 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 (<i>H</i><sub>molNet</sub>, <i>H</i><sub>molNet,tot</sub>) 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. |
| first_indexed | 2024-03-10T08:20:07Z |
| format | Article |
| id | doaj.art-0063f32bc04e443c854c7c92d372db55 |
| institution | Directory Open Access Journal |
| issn | 2073-8994 |
| language | English |
| last_indexed | 2024-03-10T08:20:07Z |
| publishDate | 2021-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Symmetry |
| spelling | doaj.art-0063f32bc04e443c854c7c92d372db552023-11-22T10:00:49ZengMDPI AGSymmetry2073-89942021-08-01138139910.3390/sym13081399Complexity Parameters for Molecular SolidsAlexander M. Banaru0Sergey M. Aksenov1Sergey V. Krivovichev2Faculty of Chemistry, Moscow State University, Vorobievy Hills, 119991 Moscow, RussiaLaboratory of Nature-Inspired Technologies and Environmental Safety of the Arctic, Kola Science Centre, Russian Academy of Sciences, 14 Fersman Street, 184209 Apatity, RussiaNanomaterials Research Centre of Kola Science Centre, Russian Academy of Sciences, 14 Fersman Street, 184209 Apatity, RussiaStructural 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 (<i>H</i><sub>molNet</sub>, <i>H</i><sub>molNet,tot</sub>) 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.https://www.mdpi.com/2073-8994/13/8/1399information measurecomplexitycrystal structurecrystallographic netcoordination number |
| spellingShingle | Alexander M. Banaru Sergey M. Aksenov Sergey V. Krivovichev Complexity Parameters for Molecular Solids Symmetry information measure complexity crystal structure crystallographic net coordination number |
| title | Complexity Parameters for Molecular Solids |
| title_full | Complexity Parameters for Molecular Solids |
| title_fullStr | Complexity Parameters for Molecular Solids |
| title_full_unstemmed | Complexity Parameters for Molecular Solids |
| title_short | Complexity Parameters for Molecular Solids |
| title_sort | complexity parameters for molecular solids |
| topic | information measure complexity crystal structure crystallographic net coordination number |
| url | https://www.mdpi.com/2073-8994/13/8/1399 |
| work_keys_str_mv | AT alexandermbanaru complexityparametersformolecularsolids AT sergeymaksenov complexityparametersformolecularsolids AT sergeyvkrivovichev complexityparametersformolecularsolids |