Covalent radii revisited

Beatriz Cordero; Verónica Gómez; Ana E. Platero-Prats; Marc Revés; Jorge Echeverría; Eduard Cremades; Flavia Barragán; Santiago Alvarez

doi:10.1039/B801115J

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Dalton Transactions

Issue 21, 2008

The international journal for inorganic, organometallic and bioinorganic chemistry

Impact Factor 3.838 48 Issues per Year Indexed in MEDLINE

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Paper

Covalent radii revisited

Beatriz Cordero,^a Verónica Gómez,^a Ana E. Platero-Prats,^a Marc Revés,^a Jorge Echeverría,^a Eduard Cremades,^a Flavia Barragán^a and Santiago Alvarez*^a

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Departament de Química Inorgànica and Institut de Química Teòrica i Computacional, Universitat de Barcelona, Martí i Franqués 1-11, Barcelona, Spain

Dalton Trans., 2008, 2832-2838

DOI: 10.1039/B801115J
Received 21 Jan 2008, Accepted 06 Mar 2008
First published online 07 Apr 2008

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Abstract
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A new set of covalent atomic radii has been deduced from crystallographic data for most of the elements with atomic numbers up to 96. The proposed radii show a well behaved periodic dependence that allows us to interpolate a few radii for elements for which structural data is lacking, notably the noble gases. The proposed set of radii therefore fills most of the gaps and solves some inconsistencies in currently used covalent radii. The transition metal and lanthanide contractions as well as the differences in covalent atomic radii between low spin and high spin configurations in transition metals are illustrated by the proposed radii set.

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Supplementary Info

A data sheet with the proposed covalent atomic radii including e.s.d.s, atomic numbers, atomic symbols, Group and period of the first 96 elements, together with CSD covalent radii, Pauling metallic radii and van der Waals radii; scatterplot showing the effect of the choice of different reference elements on the covalent radii; statistical data of our comparison of experimental bond distances with the sum of atomic radii for a sample of element pairs and a comparison of the radii proposed for elements of Groups 14 to 17 with those obtained from the Mogul knowledge base
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Beatriz Cordero
Verónica Gómez
Ana E. Platero-Prats
Marc Revés
Jorge Echeverría
Eduard Cremades
Flavia Barragán
Santiago Alvarez

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