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Lewis, T.C.21
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4. A thorough description of the data reduction procedure for xylitol has been given elsewhere [12]. The ribitol experiment was carried out following the same procedure. CCDC-662559 contains the supplementary cristallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.
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4. A thorough description of the data reduction procedure for xylitol has been given elsewhere [12]. The ribitol experiment was carried out following the same procedure. CCDC-662559 contains the supplementary cristallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.
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A detailed description of the multipole model used for xylitol is described elsewhere [12, and we used the same set of parameters for ribitol
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A detailed description of the multipole model used for xylitol is described elsewhere [12], and we used the same set of parameters for ribitol.
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The intramolecular bond critial points for ribitol and xylitol (Supporting Information, Tables S2 and S3) have virtually identical properties in terms of position, electron density, and Laplacian. The properties of the intermolecular bond critical points in ribitol and xylitol reflecting O-H⋯O and C-H⋯O interactions are listed in the Supporting Information, Tables S4 and S5.
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The intramolecular bond critial points for ribitol and xylitol (Supporting Information, Tables S2 and S3) have virtually identical properties in terms of position, electron density, and Laplacian. The properties of the intermolecular bond critical points in ribitol and xylitol reflecting O-H⋯O and C-H⋯O interactions are listed in the Supporting Information, Tables S4 and S5.
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The ab initio calculations were performed using a range of basis sets: 6-21G(d,p), 6-31G(d,p), 6-311G(d,p), along with the DZP basis set of Thakkar et al. (A. J. Thakkar, T. Koga, M. Saito, R. E. Hoffmeyer, Int. J. Quantum Chem. 1993, 48, 343-354).
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The ab initio calculations were performed using a range of basis sets: 6-21G(d,p), 6-31G(d,p), 6-311G(d,p), along with the DZP basis set of Thakkar et al. (A. J. Thakkar, T. Koga, M. Saito, R. E. Hoffmeyer, Int. J. Quantum Chem. 1993, 48, 343-354).
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22
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0035870432
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[20] was used to calculate the molecular energy of an isolated molecule in the crystal geometry. Basis-set superposition error (BSSE) was calculated using the counterpoise method by inclusion of ghost atoms to a distance of 10 Å from the molecule. Results of the calculations based on the different basis sets are summarized in the Supporting Information, Table S1.
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[20] was used to calculate the molecular energy of an isolated molecule in the crystal geometry. Basis-set superposition error (BSSE) was calculated using the counterpoise method by inclusion of ghost atoms to a distance of 10 Å from the molecule. Results of the calculations based on the different basis sets are summarized in the Supporting Information, Table S1.
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23
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36549045050
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V. R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicowich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. J. Bush, P. D'Arco, M. Llunell, Crystal 2003 Users Manual, University of Turin, Italy, and CCLRC Daresbury Laboratory, United Kingdom, 2003.
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V. R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicowich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. J. Bush, P. D'Arco, M. Llunell, Crystal 2003 Users Manual, University of Turin, Italy, and CCLRC Daresbury Laboratory, United Kingdom, 2003.
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-1. See A. Gavezzotti, Modelling Simul. Mater. Sci. Eng. 2002, 10, R1-R29.
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27
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84944816027
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ij) of about 10%. Both models fulfil Hirshfeld's rigid-bond test (F. L. Hirshfeld
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ij) of about 10%. Both models fulfil Hirshfeld's rigid-bond test (F. L. Hirshfeld, Acta Crystallogr. Sect. A 1976, 32, 239-244).
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(1976)
Acta Crystallogr. Sect. A
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28
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0025570750
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A peanut plot (W. Hummel, J. Hauser, H.-B. Bürgi, J. Mol. Graph. 1990, 8, 214-220), showing the differences between the experimental meansquare displacements and the rigid-body model mean-square displacements is given in the Supporting Information, Figure S1.
-
A peanut plot (W. Hummel, J. Hauser, H.-B. Bürgi, J. Mol. Graph. 1990, 8, 214-220), showing the differences between the experimental meansquare displacements and the rigid-body model mean-square displacements is given in the Supporting Information, Figure S1.
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30
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36549015143
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Apart from the entropy associated with translational and librational motion there is also an entropy contribution from the internal molecular vibrations. However it is not physically likely that the intramolecular high-frequency vibrations will be affected by the intermolecular environment, and therefore contribute to entropy changes associated with melting and sublimation processes
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Apart from the entropy associated with translational and librational motion there is also an entropy contribution from the internal molecular vibrations. However it is not physically likely that the intramolecular high-frequency vibrations will be affected by the intermolecular environment, and therefore contribute to entropy changes associated with melting and sublimation processes.
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32
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0034492542
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As defined within the Atoms in Molecules theory, confined by the zero-flux surfaces of the electron density (C. Flensburg, D. Madsen, Acta Crystallogr. Sect. A 2000, 56, 24-28).
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As defined within the "Atoms in Molecules" theory, confined by the zero-flux surfaces of the electron density (C. Flensburg, D. Madsen, Acta Crystallogr. Sect. A 2000, 56, 24-28).
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33
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36549059128
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C. K. Johnson, ORTEPII. Report ORNL-5138, Oak Ridge National Laboratory, Tennessee, USA, 1976.
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C. K. Johnson, ORTEPII. Report ORNL-5138, Oak Ridge National Laboratory, Tennessee, USA, 1976.
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