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.

Keywords: electron density; hydrogen bonding; oxaphosphinanes.


pdfdisplay filedownload file

Portable Document Format (PDF) file
[ doi:10.1107/S2052519213027267/gw5021sup3.pdf ]
Additional tables


Notes:

To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

 bibliographic record in  format

  Find reference:   Volume   Page   
  Search:     From   to      Advanced search

Copyright © International Union of Crystallography
IUCr Webmaster