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Calculation of Properties
Besides shapeXT's abilities to render 3D molecular structures, it is able to calculate a certain amount of structural and molecular properties.
Molecular properties
- Atomic charges (QEq, QEq-H)1)
- Bond angles and distances
- Bond valence sum
- Chemical formula
- CHN analysis
- Contact surface and void space
- Dipole moment
- Molecular weight
- Moments of inertia
- Promolecule electron density
Single-ion properties
References
1)
A. K. Rappe, W. A. Goddard III, J. Phys. Chem., 1991, 95, 3358–3363. doi:10.1021/j100161a070
2)
H. Zabrodsky, S. Peleg and D. Avnir, J. Am. Chem. Soc., 1993, 115, 8278–8289. doi:10.1021/ja00071a042
3)
H. Zabrodsky, S. Peleg and D. Avnir, IEEE Trans. Pattern Anal. Mach. Intell., 1995, 17, 1154–1166. doi:10.1109/34.476508
4)
M. Pinsky and D. Avnir, Inorg. Chem., 1998, 37, 5575–5582. doi:10.1021/IC9804925
5)
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. doi:10.1021/jacs.3c08841