Acta Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS
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Acta Cryst.
(2014).
B
70
,
197-211
https://doi.org/10.1107/S2052520613031375
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Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond
A. Nassour
,
M. Kubicki
,
J. Wright
,
T. Borowiak
,
G. Dutkiewicz
,
C. Lecomte
and
C. Jelsch
The electron density of 2-methyl-1,3-cyclopentanedione was refined
versus
synchrotron ultra-high-resolution data using a multipolar model and a virtual and real spherical atoms model. The electrostatic properties were analyzed.
Keywords:
β-diketoalkanes
;
virtual atoms model
;
bond scatterers
;
electron lone pairs
;
resonance-assisted hydrogen bond
.
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