Determination of bonding radii from small-molecule crystal structures
Fuente:
arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| Soggetti: | |
| Accesso online: | |
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| _version_ | 1866908748247728128 |
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| author | Šidlauskaitė, Eglė Merkys, Andrius Vaitkus, Antanas Grybauskas, Algirdas Gražulis, Saulius |
| author_facet | Šidlauskaitė, Eglė Merkys, Andrius Vaitkus, Antanas Grybauskas, Algirdas Gražulis, Saulius |
| contents | X-ray crystallography rarely captures chemical bonding between atoms of a structure in question. Most of the time distance-based heuristics are applied to establish the pairs of bonded atoms. One class of such heuristics depends on a set of bonding radii that estimate the idealised size of each chemical element in a bond. This publication describes an unsupervised workflow for deriving a bonding radii set from crystal structure data in the Crystallography Open Database. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_02017 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Determination of bonding radii from small-molecule crystal structures Šidlauskaitė, Eglė Merkys, Andrius Vaitkus, Antanas Grybauskas, Algirdas Gražulis, Saulius Materials Science X-ray crystallography rarely captures chemical bonding between atoms of a structure in question. Most of the time distance-based heuristics are applied to establish the pairs of bonded atoms. One class of such heuristics depends on a set of bonding radii that estimate the idealised size of each chemical element in a bond. This publication describes an unsupervised workflow for deriving a bonding radii set from crystal structure data in the Crystallography Open Database. |
| title | Determination of bonding radii from small-molecule crystal structures |
| topic | Materials Science |
| url | https://arxiv.org/abs/2601.02017 |