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Structural analysis and multipole modelling of quercetin monohydrate--a quantitative and comparative study. | LitMetric

Structural analysis and multipole modelling of quercetin monohydrate--a quantitative and comparative study.

Acta Crystallogr B

Laboratoire de Cristallographie, Résonance Magnétique et Modélizations (CRM2), CNRS, UMR 7036, Institut Jean Barriol, Faculté des Sciences et Techniques, Nancy Université, BP 70239, 54506 Vandoeuvre-lès-Nancy CEDEX, France.

Published: February 2011

AI Article Synopsis

Article Abstract

The multipolar atom model, constructed by transferring the charge-density parameters from an experimental or theoretical database, is considered to be an easy replacement of the widely used independent atom model. The present study on a new crystal structure of quercetin monohydrate [2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate], a plant flavonoid, determined by X-ray diffraction, demonstrates that the transferred multipolar atom model approach greatly improves several factors: the accuracy of atomic positions and the magnitudes of atomic displacement parameters, the residual electron densities and the crystallographic figures of merit. The charge-density features, topological analysis and electrostatic interaction energies obtained from the multipole models based on experimental database transfer and periodic quantum mechanical calculations are found to compare well. This quantitative and comparative study shows that in the absence of high-resolution diffraction data, the database transfer approach can be applied to the multipolar electron density features very accurately.

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Source
http://dx.doi.org/10.1107/S0108768110041996DOI Listing

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