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| Home > Publications database > Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2$\mathrm{\lambda^{5}}$-benzo[ e ][1,2]oxaphosphinin-4-one} |
| Journal Article | DESY-2014-02461 |
; ; ;
2013
Wiley-Blackwell
Oxford [u.a.]
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Please use a persistent id in citations: doi:10.1107/S2052519213027267
Abstract: A combined experimental and theoretical study of oneoxaphosphinane derivative was made on the basis of atopological analysis of its electron density distributions. Theelectron density was determined from a high-resolution X-raydiffraction data set measured with synchrotron radiation at100 K, whereas theoretical calculations were performed usingdensity functional theory (DFT) methods at the B3LYP\6-311++G(3df,3pd) level of approximation. The charge-densitydistribution and analysis of topological properties revealedthat the P—O bond is of the transit closed-shell type. Thecrystal structure possesses one intra- and several intermolecularhydrogen bonds. They were characterized quantitativelyby topological properties using Bader’s Atoms in Moleculestheory. All hydrogen bonds were classified as weak. Furtheranalysis of the experimental electron density by the sourcefunction allowed the intramolecular hydrogen bond to becharacterized as an isolated hydrogen bond, in contrast to theresonance-assisted hydrogen bond in related molecules, suchas chromone derivatives.
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