Charge-density distribution in potassium dihydrogen phosphoglycolate--a comparison of phosphate and phosphonate groups.

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-12-01 Epub Date: 2012-10-23 DOI:10.1107/S0108768112040724

Adrian Mermer, Przemysław Starynowicz

引用次数: 8

Abstract

Analysis of the experimental and theoretical charge-density distribution in potassium dihydrogen phosphoglycolate has been performed. The P-O bonds in the phosphate group are more polarized and the P atom is more positively charged than in phosphonate groups. The P-O bonds belong to a transit closed-shell (or polar covalent) class, while the ester C-O bond is a covalent (or shared-shell) bond. The coordination of potassium exerts a small effect on the phosphate group, whereas more pronounced changes, e.g. concerning the ellipticities of the C-O bonds, may be observed. The profiles of Laplacians and ellipticities give more insight in the polarization of the bonds.

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磷酸乙醇酸二氢钾中的电荷密度分布——磷酸和膦酸基团的比较。

对磷酸乙醇酸二氢钾的实验和理论电荷密度分布进行了分析。磷酸基上的P- o键比磷酸基上的更极化，P原子带更多正电荷。P-O键属于过渡闭壳(或极性共价键)类，而酯C-O键是共价键(或共享壳键)。钾的配位对磷酸基团的影响很小，而更明显的变化，例如关于C-O键的椭圆性，可以观察到。Laplacians和椭圆的轮廓对化学键的极化有更深入的了解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section B-structural Science 化学-晶体学

自引率

5.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.