2016BIROn (Birkbeck, University of London)Open access

Single Bond Lengths of Organic Molecules in the Solid State

Peter F. Lang, Barry C. Smith

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Abstract

This paper discusses in detail the calculation of bond lengths of organic molecules in \nthe solid state. It describes briefly the effect of electronegativity in covalent bond length. A set of \nsingle bond covalent radii and electronegativity values are proposed. Covalent bond lengths \ncalculated by a modified form of the soft sphere equation (which calculated internuclear \nseparation of different Group 1 and Group 2 crystalline salts to a remarkable degree of accuracy) \nshow very good agreement with observed values. The results also show that electronegativity is \na major influence on covalent bond lengths and the soft sphere model described here can be \nused to calculate covalent bond lengths of other organic/bio-organic molecules in different \nenvironments that have not yet been experimentally measured.

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This paper discusses in detail the calculation of bond lengths of organic molecules in \nthe solid state. It describes briefly the effect of electronegativity in covalent bond length. A set of \nsingle bond covalent radii and electronegativity values are proposed. Covalent bond lengths \ncalculated by a modified form of the soft sphere equation (which calculated internuclear \nseparation of different Group 1 and Group 2 crystalline salts to a remarkable degree of accuracy) \nshow very good agreement with observed values. The results also show that electronegativity is \na major influence on covalent bond lengths and the soft sphere model described here can be \nused to calculate covalent bond lengths of other organic/bio-organic molecules in different \nenvironments that have not yet been experimentally measured.

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Available abstract

This paper discusses in detail the calculation of bond lengths of organic molecules in \nthe solid state. It describes briefly the effect of electronegativity in covalent bond length. A set of \nsingle bond covalent radii and electronegativity values are proposed. Covalent bond lengths \ncalculated by a modified form of the soft sphere equation (which calculated internuclear \nseparation of different Group 1 and Group 2 crystalline salts to a remarkable degree of accuracy) \nshow very good agreement with observed values. The results also show that electronegativity is \na major influence on covalent bond lengths and the soft sphere model described here can be \nused to calculate covalent bond lengths of other organic/bio-organic molecules in different \nenvironments that have not yet been experimentally measured.

Key concepts: Covalent bond, Electronegativity, Bond length, Sextuple bond, Single bond, Molecule, Bent bond, Molecular geometry

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