Complete topological analysis of electron density obtained by maximum entropy method and its comparison with the theoretical electron density: A case study of 2-aminopyridinium maleate
2011
Choudhury, Rajul Ranjan | Chitra, R. | Capet, Frédéric | Roussel, Pascal
Electron density for 2-aminopyridinium maleate molecule has been obtained from high resolution low temperature single crystal X-ray diffraction data using the maximum entropy method. Since this method is not commonly used in regular charge density studies we also present an extensive comparison with the theoretical electron density of the molecule obtained using density-functional theory. Study shows that maximum entropy method is not only capable of revealing the finer details of influence of chemical bonding on electron density but might also give a more realistic picture of the chemical bonds, since it is model independent and can in principle reproduce any radial deformation present in the molecular electron density.
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