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Standard geometrical models for hexopyranoses

I. Tvaroška and J. Gajdoš

Institute of Chemistry, Centre for Chemical Research, Slovak Academy of Sciences, CS-84238 Bratislava

 

Abstract: Standard geometries for both anomers of eight hexopyranoses in 4C, chair form have been determined and given in the form of orthogonal coordinates. The structures of the pyranose ring correspond to averaged structures of rings determined by Sheldrick and Akrigg from 161 experimental structures. Geometrical parameters of ring substituents have been determined by the MM2CARB force-field method. The individual standard models of hexopyranoses are characterized by van der Waals surface and volume as well as by charge distribution, dipóle moment, and ionization potential calculated by the semiempirical quantum-chemical PCILO method.

Full paper in Portable Document Format: 414a485.pdf

 

Chemical Papers 41 (4) 485–500 (1987)

Monday, November 18, 2019

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