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Application of Bader's atoms in molecules theory to the description of coordination bonds in the complex compounds of Ca2+ and Mg2+ with methylidene rhodanine and its anion
Vise andre og tillknytning
2012 (engelsk)Inngår i: Russian journal of general chemistry, ISSN 1070-3632, E-ISSN 1608-3350, Vol. 82, nr 7, s. 1254-1262Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

In the framework of Bader's atoms in molecules theory a complete analysis of the distribution function of electron density in molecules of complexes of Ca2+ and Mg2+ with methylidene rhodanine and its anion was carried out. The role of mutual polarization of the metal cation and the ligand in the formation of coordination bonds was demonstrated. The accumulation of electron density in the interatomic space of coordination bonds is assumed to be a consequence of the deformation of the ligand electron shell under the influence of the cation electric field. Based on the magnitude and sign of the Laplacian and the electron energy density at the critical points of coordination bonds the interactions were classified the in terms of the atoms in molecules theory. The energy of the coordination bonds was evaluated using the Espinoza's formula. The stability of metal-containing rings was considered basing on the values of the bond ellipticity.

sted, utgiver, år, opplag, sider
2012. Vol. 82, nr 7, s. 1254-1262
Emneord [en]
Electron-Density Distribution, Energy, Terms
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-104266DOI: 10.1134/S1070363212070122ISI: 000307713800012Scopus ID: 2-s2.0-84865489999OAI: oai:DiVA.org:kth-104266DiVA, id: diva2:563723
Forskningsfinansiär
Swedish e‐Science Research Center
Merknad

QC 20121031

Tilgjengelig fra: 2012-10-31 Laget: 2012-10-31 Sist oppdatert: 2017-12-07bibliografisk kontrollert

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