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Topological properties of hydrogen bonds and covalent bonds from charge densities obtained by the maximum entropy method (MEM) by Jeanette Netzel; Sander van Smaalen is a scholarly article available to read on EtoBox.

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Charge densities have been determined by the Maximum Entropy Method (MEM) from the high-resolution, low-temperature (__T__ ≃ 20 K) X-ray diffraction data of six different crystals of amino acids and peptides. A comparison of dynamic deformation densities of the MEM with static and dynamic deformation densities of multipole models shows that the MEM may lead to a better description of the electron density in hydrogen bonds in cases where the multipole model has been restricted to isotropic displacement parameters and low-order multipoles (__l__ ~max~ = 1) for the H atoms. Topological properties at bond critical points (BCPs) are found to depend systematically on the bond length, but with different functions for covalent C—C, C—N and C—O bonds, and for hydrogen bonds together with covalent C—H and N—H bonds. Similar dependencies are known for AIM properties derived from static multipole densities. The ratio of potential and kinetic energy densities |__V__(BCP)|/__G__(BCP) is successfully used for a classification of hydrogen bonds according to their distance __d__(H...O) between the H atom and the acceptor atom. The classification based on MEM densities coincides with the usual class

Author

Jeanette Netzel; Sander van Smaalen

Publisher

International Union of Crystallography; Blackwell Publishing Inc.; International Union of Crystallography (IUCr) (ISSN 0108-7681)

Published

2009

Language

EN