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| properties [2025/01/27 13:15] – ↷ Page name changed from calculation to properties Michael Böhme | properties [2026/06/24 11:30] (current) – [Molecular properties] Michael Böhme |
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| ====== Calculation ====== | ====== Calculation of Properties ====== |
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| Besides shapeXT's abilities to render 3D molecular structures, it is able to calculate a certain amount of structural and molecular properties. | Besides shapeXT's abilities to render crystal structures and molecules, it is able to calculate a certain amount of structural and molecular properties. Here is a list of implemented properties and methods that can be calculated with shapeXT: |
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| ===== Molecular properties ===== | ===== Molecular properties ===== |
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| * Bond distances | * Atomic charges (QEq, QEq-H)((A. K. Rappe, W. A. Goddard III, //J. Phys. Chem.//, 1991, **95**, 3358–3363. [[https://doi.org/10.1021/j100161a070|doi:10.1021/j100161a070]])) |
| | * Bond angles and distances |
| | * Bond valence sum |
| * Chemical formula | * Chemical formula |
| * CHN analysis | * CHN analysis |
| * First- and second-order Kappa indices((L. H. Hall and L. B. Kier, "The molecular connectivity chi indexes and kappa shape indexes in structure‐property modeling." //Reviews in computational chemistry//, Wiley-VCH, **1991**: 367-422. [[https://doi.org/10.1002/9780470125793.ch9|doi:10.1002/9780470125793.ch9]])) (¹κ, ²κ) | * Contact surface, void space, and vdW surface |
| | * Dipole moment (from atomic charges) |
| * Molecular weight | * Molecular weight |
| * Moments of inertia | * Moments of inertia |
| | * Promolecule electron density |
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| ===== Single-ion properties ===== | ===== Single-ion properties ===== |
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| * Continous shape measures((H. Zabrodsky, S. Peleg and D. Avnir, //J. Am. Chem. Soc.//, 1993, **115**, 8278–8289. [[https://doi.org/10.1021/ja00071a042|doi:10.1021/ja00071a042]])) ((H. Zabrodsky, S. Peleg and D. Avnir, //IEEE Trans. Pattern Anal. Mach. Intell.//, 1995, **17**, 1154–1166. [[https://doi.org/10.1109/34.476508|doi:10.1109/34.476508]])) ((M. Pinsky and D. Avnir, //Inorg. Chem.//, 1998, **37**, 5575–5582. [[https://doi.org/10.1021/IC9804925|doi:10.1021/IC9804925]])) (CShM) | * Continous shape measures((H. Zabrodsky, S. Peleg and D. Avnir, //J. Am. Chem. Soc.//, 1993, **115**, 8278–8289. [[https://doi.org/10.1021/ja00071a042|doi:10.1021/ja00071a042]])) ((H. Zabrodsky, S. Peleg and D. Avnir, //IEEE Trans. Pattern Anal. Mach. Intell.//, 1995, **17**, 1154–1166. [[https://doi.org/10.1109/34.476508|doi:10.1109/34.476508]])) ((M. Pinsky and D. Avnir, //Inorg. Chem.//, 1998, **37**, 5575–5582. [[https://doi.org/10.1021/IC9804925|doi:10.1021/IC9804925]])) (CShM) |
| | * Visible solid angle((G. K. Gransbury, S. C. Corner, J. G. C. Kragskow, P. Evans, H. M. Yeung, W. J. A. Blackmore, G. F. S. Whitehead, I. J. Vitorica-Yrezabal, M. S. Oakley, N. F. Chilton, D. P. Mills, //J. Am. Chem. Soc.//, 2023, **145**, 22814–22825. [[https://doi.org/10.1021/jacs.3c08841|doi:10.1021/jacs.3c08841]])) |
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| ===== References ===== | ===== References ===== |