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Issue 21, 2014
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Electronegativity effects and single covalent bond lengths of molecules in the gas phase

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Abstract

This paper discusses in detail the calculation of internuclear distances of heteronuclear single bond covalent molecules in the gaseous state. It reviews briefly the effect of electronegativity in covalent bond length. A set of single bond covalent radii and electronegativity values are proposed. Covalent bond lengths calculated by an adapted form of a simple expression (which calculated internuclear separation of different Group 1 and Group 2 crystalline salts to a remarkable degree of accuracy) show very good agreement with observed values. A small number of bond lengths with double bonds as well as bond lengths in the crystalline state are calculated using the same expression and when compared with observed values also give good agreement. This work shows that covalent radii are not additive and that radii in the crystalline state are different from those in the gaseous state. The results also show that electronegativity is a major influence on covalent bond lengths and the set of electronegativity scale and covalent radii proposed in this work can be used to calculate covalent bond lengths in different environments that have not yet been experimentally measured.

Graphical abstract: Electronegativity effects and single covalent bond lengths of molecules in the gas phase

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Publication details

The article was received on 18 Mar 2014, accepted on 28 Mar 2014 and first published on 31 Mar 2014


Article type: Paper
DOI: 10.1039/C4DT00807C
Citation: Dalton Trans., 2014,43, 8016-8025
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    Electronegativity effects and single covalent bond lengths of molecules in the gas phase

    P. F. Lang and B. C. Smith, Dalton Trans., 2014, 43, 8016
    DOI: 10.1039/C4DT00807C

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