Experimental bond critical point and local energy density properties determined for Mn-O, Fe-O, and Co-O bonded interactions for tephroite, Mn2SiO4, fayalite, Fe2SiO4, and Co2SiO4 olivine and selected organic metal complexes: comparison with properties calculated for non-transition and transition metal M-O bonded interactions for silicates and oxides

The Journal of Physical Chemistry. a
G V GibbsT D Crawford

Abstract

Bond critical point (bcp) and local energy density properties for the electron density (ED) distributions, calculated with first-principle quantum mechanical methods for divalent transition metal Mn-, Co-, and Fe-containing silicates and oxides are compared with experimental model ED properties for tephroite, Mn 2SiO 4, fayalite, Fe 2SiO 4, and Co 2SiO 4 olivine, each determined with high-energy synchrotron single-crystal X-ray diffraction data. Trends between the experimental bond lengths, R(M-O), (M = Mn, Fe, Co), and the calculated bcp properties are comparable with those observed for non-transition M-O bonded interactions. The bcp properties, local total energy density, H( r c), and bond length trends determined for the Mn-O, Co-O, and Fe-O interactions are also comparable. A comparison is also made with model experimental bcp properties determined for several Mn-O, Fe-O, and Co-O bonded interactions for selected organometallic complexes and several oxides. Despite the complexities of the structures of the organometallic complexes, the agreement between the calculated and model experimental bcp properties is fair to good in several cases. The G( r c)/rho( r c) versus R(M-O) trends established for non-transition metal M-O bo...Continue Reading

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Citations

Jul 22, 2011·Acta Crystallographica. Section B, Structural Science·Maxime DeutschMohamed Souhassou
Jan 27, 2016·Journal of the American Chemical Society·Leonardo H R Dos SantosPiero Macchi
Oct 21, 2014·Inorganic Chemistry·Jacob OvergaardRichard E P Winpenny
Aug 20, 2009·Chemistry : a European Journal·Alexey A Popov, Lothar Dunsch
Jul 31, 2019·Chemistry : a European Journal·Helena KeilDietmar Stalke
Mar 3, 2015·Acta Crystallographica. Section A, Foundations and Advances·J Robert Michael, Tibor Koritsanszky
Jan 16, 2013·The Journal of Physical Chemistry. a·Gerald V GibbsMark A Spackman

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