Journal article

Publication year: 2001

Pages: 652-664

Journal: Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials

Volume number: 57

Issue number: 5

ISSN: 2052-5206

Open access status: Green

DOI Link: https://doi.org/10.1107/S0108768101009879

Publisher: Wiley

Abstract: 
It is shown that one of the main reasons for most failures of the methods for calculating distance-dependent bond strengths is related to the distortion of the coordination polyhedra. The charge distribution (CD) method which depends on only one universal empirical parameter (contraction parameter) is modified to include: (i) an iterative calculation of the effective coordination number (ECoN), to deal with structures containing very distorted coordination polyhedra; (ii) a specific contraction parameter to treat structures containing any type of hydrogen bond; (iii) scale factors for coordination subshells, to treat structures with hetero-ligand polyhedra. The contraction parameter for the hydrogen bonds was obtained from 119 well refined structures based on neutron diffraction data. Examples of the application of the iterative charge distribution (CD-IT) are presented to show the efficiency of the new method in dealing with distorted (including hydrogen bonding) and hetero-ligand polyhedra. In particular, analysis of a series of 74 structures with pentacoordinated cations shows that deviations from overall trends are related to structure instability. The possible failure of the method with polyionic structures and 'dynamic' structures is discussed.

Harvard Citation style: Nespolo, M., Ferraris, G., Ivaldi, G. and Hoppe, R. (2001) Charge distribution as a tool to investigate structural details. II. Extension to hydrogen bonds, distorted and hetero-ligand polyhedra, Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials , 57(5), pp. 652-664. https://doi.org/10.1107/S0108768101009879

APA Citation style: Nespolo, M., Ferraris, G., Ivaldi, G., & Hoppe, R. (2001). Charge distribution as a tool to investigate structural details. II. Extension to hydrogen bonds, distorted and hetero-ligand polyhedra. Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials . 57(5), 652-664. https://doi.org/10.1107/S0108768101009879