Charge density distribution in aminomethylphosphonic acid

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Analysis of the experimental and theoretical charge-density distribution in potassium dihydrogen phosphoglycolate has been performed. The P-O bonds in the phosphate group are more polarized and the P atom is more positively charged than in phosphonate groups. The P-O bonds belong to a transit closed-shell (or polar covalent) class, while the ester C-O bond is a covalent (or shared-shell) bond. The coordination of potassium exerts a small effect on the phosphate group, whereas more pronounced changes, e.g. concerning the ellipticities of the C-O bonds, may be observed. The profiles of Laplacians and ellipticities give more insight in the polarization of the bonds.

Section: Topological Characteristics Of P-o C-o and C-c Bonds A Shosupporting

confidence: 84%

Section: Topological Characteristics Of P-o C-o and C-c Bonds A Shosupporting

confidence: 55%

Section: Theoretical Calculationsmentioning

confidence: 99%

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Charge-density distribution in potassium dihydrogen phosphoglycolate – a comparison of phosphate and phosphonate groups

Mermer

Starynowicz

2012

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“…However, the values of their Laplacians are: r 2 (BCP) = À4.66 and À0.03 e Å À5 for P-O Me , P-O ring , respectively, and r 2 = À9.74 e Å À5 for P-C ring . The values of the Laplacians for the P-O bonds are comparable with those published for phosphonate (Slouf et al, 2002), aminophosphonic acid (Janicki & Starynowicz, 2010) and calcium and lithum phosphonates (Mermer & Starynowicz, 2011), where the corresponding Laplacians are positive. Rather high (positive) values and slightly negative values of Laplacians suggest significant ionicity of those bonds, which is greater in the case of the nonprotonated O atom (O21).…”

Section: Topological Analysis Of the Charge Density Around The P Atomsupporting

confidence: 83%

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

Małecka

Mondal

Smaalen

et al. 2013

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.

“…Both the experimentally derived and theoretically computed Bader charges, Q B , of the P atom are lower than those found in previously reported phosphonates and phosphates. In aminophosphonic acid (Janicki & Starynowicz, 2010 Crystal packing viewed along the P-P bond (displacement ellipsoids are shown at 50% probability level). (2) 168.1…”

Section: Atomic Chargesmentioning

confidence: 99%

Electron density distribution in tetralithium hypodiphosphate hexahydrate, Li₄P₂O₆·6H₂O

Kinzhybalo

Mermer

Lis

et al. 2013

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Tetralithium hypodiphosphate hexahydrate, Li4P2O6·6H2O, forms a highly symmetrical crystal structure, where hypodiphosphate anions have \bar 3m (D3d) symmetry. Analysis of the charge distribution (experimental and theoretically calculated) shows that the charges of the P atoms are lower than in phosphates and phosphonates, whereas the O charges are similar. Values of both ρc and ∇(2)ρc suggest that the P-P bond is a weak covalent one, while the P-O one is polarized covalent, with topological parameters similar to those of P-O bonds in phosphates or phosphonates. Theoretical calculations show that the hypodiphosphate anion is relatively insensitive to its coordination environment; this is brought about by the vicinity of cationic P atoms. The localization and delocalization indices have been computed and discussed.