X-ray Charge-Dens Study of 5-Chloro-8-hydroxy-6-methyloaphthalene-l.4-dione: A Hydroxynaphthoquinone Derivative

Subject Areas : Journal of Physical & Theoretical Chemistry

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Received: 2015-05-30 Accepted : 2015-05-30 Published : 2010-08-01

Keywords: X-ray charge dmicy, Hansen-Copp, QTAIM,

Abstract :

The X-ray charge density analysis of a hydroxynaphthoquinnne derivative was obtained by multipolar Hansen-Coppens formalism refinement through high resolution X-ray diffraction data at 100(1) K. The molecularproperties of the title compound resulted from the combined experimental and the quantum theory of atoms inmolecules (QTAIM) studies. The topological properties of the covalent bonds and of the hydrogen bonds havebeen investigated.

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X-ray Charge-Dens Study of 5-Chloro-8-hydroxy-6-methyloaphthalene-l.4-dione: A Hydroxynaphthoquinone Derivative