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dc.contributor.authorGlasser, Leslie
dc.date.accessioned2020-09-03T06:15:54Z
dc.date.available2020-09-03T06:15:54Z
dc.date.issued2020
dc.identifier.citationGlasser, L. 2020. From atoms to bonds, angles and torsions: molecular metrics from crystal space, and two Excel implementations. Journal of Applied Crystallography. 53: pp. 1101-1107.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/80910
dc.identifier.doi10.1107/S1600576720007311
dc.description.abstract

Values of molecular bond lengths, bond angles and (less frequently) bond torsion angles are readily available from databases, from crystallographic software, and/or from interactive molecular and crystal visualization programs such as Jmol. However, the methods used to calculate these values are less well known. In this paper, the computational methods are described in detail, and live Excel implementations, which permit readers to readily perform the calculations for their own molecular systems, are provided. The methods described apply to both fractional coordinates in crystal space and Cartesian coordinates in Euclidean space (space in which the geometric postulates of Euclid are valid) and are vector/matrix based. In their simplest computational form, they are applied as algebraic expansions which are summed. They are also available in matrix formulations, which are readily manipulated and calculated using the matrix functions of Excel. In particular, their general formulation as metric matrices is introduced. The methods in use are illustrated by a detailed example of the calculations. This contribution provides a significant practical application which can also act as motivation for the study of matrix mathematics with respect to its many uses in chemistry.

dc.languageEnglish
dc.publisherINT UNION CRYSTALLOGRAPHY
dc.subjectScience & Technology
dc.subjectPhysical Sciences
dc.subjectChemistry, Multidisciplinary
dc.subjectCrystallography
dc.subjectChemistry
dc.subjectmetric matrices
dc.subjectbond angles
dc.subjectbond lengths
dc.subjecttorsion angles
dc.subjectvectors
dc.subjectCRYSTALLOGRAPHY
dc.subjectGENERATION
dc.subjectDATABASE
dc.titleFrom atoms to bonds, angles and torsions: molecular metrics from crystal space, and two Excel implementations
dc.typeJournal Article
dcterms.source.volume53
dcterms.source.startPage1101
dcterms.source.endPage1107
dcterms.source.issn0021-8898
dcterms.source.titleJournal of Applied Crystallography
dc.date.updated2020-09-03T06:15:51Z
curtin.departmentSchool of Molecular and Life Sciences (MLS)
curtin.accessStatusFulltext not available
curtin.facultyFaculty of Science and Engineering
curtin.contributor.orcidGlasser, Leslie [0000-0002-8883-0564]
curtin.contributor.researcheridGlasser, Leslie [F-3266-2011]
dcterms.source.eissn1600-5767
curtin.contributor.scopusauthoridGlasser, Leslie [7005562553]


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