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Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ5-benzo[e][1,2]oxaphosphinin-4-one

Title data

Małecka, Magdalena ; Mondal, Swastik ; van Smaalen, Sander ; Paulmann, Carsten:
Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ5-benzo[e][1,2]oxaphosphinin-4-one.
In: Acta Crystallographica Section B. Vol. 69 (December 2013) Issue 6 . - pp. 621-628.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S2052519213027267

Official URL: Volltext

Project information

Project financing: Deutsche Forschungsgemeinschaft

Abstract in another language

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 100K, 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.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: electron density; hydrogen bonding; oxaphosphinanes
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 11 Feb 2015 12:52
Last Modified: 11 Feb 2015 13:04
URI: https://eref.uni-bayreuth.de/id/eprint/6663