Journal Title
Title of Journal: J Chem Crystallogr
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Abbravation: Journal of Chemical Crystallography
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Authors: Rajul Ranjan Choudhury R Chitra Frédéric Capet Pascal Roussel
Publish Date: 2014/10/19
Volume: 44, Issue: 11-12, Pages: 586-596
Abstract
The experimental electron density of ammonium dihydrogen phosphate ADP crystal in the paraelectric phase 155 K as well as antiferroelectric phase 100 K is obtained from its high resolution Xray diffraction data using the maximum entropy method Marked redistribution of electron density has been observed in ADP crystals as the crystal temperature is lowered below the phase transition temperature Tc = 148 K The nature of very strong O–H–O hydrogen bonds between phosphate anions changes from an ideal covalent interaction to a polar covalent interaction as the temperature is altered from 155 to 100 K The influence of intermolecular interaction like the dipolar interaction on the electron density particularly in the intermolecular region is clearly visible in the electron density maps One of the most striking features of the electron density of ADP is the presence of non nuclear maxima NNM within the “ab” planes It is argued that the appearance of these NNMs is a normal consequence of the chemical bonding between homonuclear groups in ADP
Keywords:
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