Preprint Article Version 1 This version is not peer-reviewed

An Examination of the Electron Densities in a Series of Tripodal Cobalt Complexes Bridged by Magnesium, Calcium, Strontium and Barium

Version 1 : Received: 10 May 2018 / Approved: 10 May 2018 / Online: 10 May 2018 (16:32:42 CEST)

A peer-reviewed article of this Preprint also exists.

Bacsa, J.; Ramírez-Palma, L.G.; Cortés-Guzmán, F.; Wallen, C.M.; Scarborough, C.C. An Examination of the Electron Densities in a Series of Tripodal Cobalt Complexes Bridged by Magnesium, Calcium, Strontium, and Barium . Crystals 2018, 8, 234. Bacsa, J.; Ramírez-Palma, L.G.; Cortés-Guzmán, F.; Wallen, C.M.; Scarborough, C.C. An Examination of the Electron Densities in a Series of Tripodal Cobalt Complexes Bridged by Magnesium, Calcium, Strontium, and Barium †. Crystals 2018, 8, 234.

Journal reference: Crystals 2018, 8, 234
DOI: 10.3390/cryst8060234

Abstract

X-ray crystallographic and theoretical charge density data for a series of compounds [(Co(Ts3tren))M(Co(Ts3tren))] (M = Mg, Ca, Sr and Ba) is examined. The crystal structures are isostructural and the alkaline earth metal ions have the same arrangement of donor oxygen atoms despite the large variation in ionic radii. The isomorphism of these molecules is surprising and a theoretical examination of the electronic structures, with the different metal ions along the series, provides detailed insight into their stabilities. The theoretical and experimental data are consistent and agree well. The local properties of the Co(II) ion and its donor atoms are relatively independent of the alkali earth metal.

Subject Areas

QTAIM; alkaline earth metals; theoretical electron densities.

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