Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 69, Part 6 (December 2013)

research papers

Acta Cryst. (2013). B69, 621-628    [ doi:10.1107/S2052519213027267 ]

Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2[lambda]5-benzo[e][1,2]oxaphosphinin-4-one

M. Malecka, S. Mondal, S. van Smaalen and C. Paulmann

Abstract: A combined experimental and theoretical study of one oxaphosphinane derivative was made on the basis of a topological analysis of its electron density distributions. The electron density was determined from a high-resolution X-ray diffraction data set measured with synchrotron radiation at 100 K, whereas theoretical calculations were performed using density functional theory (DFT) methods at the B3LYP\6-311++G(3df,3pd) level of approximation. The charge-density distribution and analysis of topological properties revealed that the P-O bond is of the transit closed-shell type. The crystal structure possesses one intra- and several intermolecular hydrogen bonds. They were characterized quantitatively by topological properties using Bader's Atoms in Molecules theory. All hydrogen bonds were classified as weak. Further analysis of the experimental electron density by the source function allowed the intramolecular hydrogen bond to be characterized as an isolated hydrogen bond, in contrast to the resonance-assisted hydrogen bond in related molecules, such as chromone derivatives.

CCDC reference: 964654

Keywords: electron density; hydrogen bonding; oxaphosphinanes.

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