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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

Titelangaben

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. Bd. 69 (Dezember 2013) Heft 6 . - S. 621-628.
ISSN 2052-5206
DOI: https://doi.org/10.1107/S2052519213027267

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Projektfinanzierung: Deutsche Forschungsgemeinschaft

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 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.

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Publikationsform: Artikel in einer Zeitschrift
Begutachteter Beitrag: Ja
Keywords: electron density; hydrogen bonding; oxaphosphinanes
Institutionen der Universität: Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften > Lehrstuhl Kristallographie
Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften
Fakultäten
Fakultäten > Fakultät für Mathematik, Physik und Informatik
Titel an der UBT entstanden: Ja
Themengebiete aus DDC: 500 Naturwissenschaften und Mathematik > 530 Physik
Eingestellt am: 11 Feb 2015 12:52
Letzte Änderung: 11 Feb 2015 13:04
URI: https://eref.uni-bayreuth.de/id/eprint/6663