Anharmonic Thermal Motion Modelling in the Experimental XRD Charge Density Determination of 1-Methyluracil at T = 23 K

Anharmonic Thermal Motion Modelling in the Experimental XRD Charge Density Determination of 1-Methyluracil at T = 23 K

The experimental electron density distribution (EDD) of 1-methyluracil (1-MUR) was obtained by single crystal X-ray diffraction (XRD) experiments at 23 K. Four different structural models fitting an extensive set of XRD data to a resolution of (sinθ/λ)<sub>max</sub> = 1.143 Å<sup>−...

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Bibliographic Details
Main Authors: Riccardo Destro, Pietro Roversi, Mario Barzaghi, Leonardo Lo Presti
Format: Article
Language:English
Published: MDPI AG 2021-05-01
Series:Molecules
Subjects:
1-methyluracil
X-ray diffraction
charge density
electrostatic moments
quantum theory of atoms in molecules
anharmonicity
Online Access:https://www.mdpi.com/1420-3049/26/11/3075

Internet

https://www.mdpi.com/1420-3049/26/11/3075

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