Van der Waals surface


van der Waals radii
Element radius (Å)
Hydrogen 1.2 (1.09)[1]
Carbon 1.7
Nitrogen 1.55
Oxygen 1.52
Fluorine 1.47
Phosphorus 1.8
Sulfur 1.8
Chlorine 1.75
Copper 1.4
van der Waals radii taken from
Bondi's compilation (1964).[2]
Values from other sources may
differ significantly (see text)

The van der Waals surface of a molecule is an abstract representation or model of that molecule, illustrating where, in very rough terms, a surface might reside for the molecule based on the hard cutoffs of van der Waals radii for individual atoms, and it represents a surface through which the molecule might be conceived as interacting with other molecules.[citation needed] Also referred to as a van der Waals envelope, the van der Waals surface is named for Johannes Diderik van der Waals, a Dutch theoretical physicist and thermodynamicist who developed theory to provide a liquid-gas equation of state that accounted for the non-zero volume of atoms and molecules, and on their exhibiting an attractive force when they interacted (theoretical constructions that also bear his name). van der Waals surfaces are therefore a tool used in the abstract representations of molecules, whether accessed, as they were originally, via hand calculation, or via physical wood/plastic models, or now digitally, via computational chemistry software. Practically speaking, CPK models, developed by and named for Robert Corey, Linus Pauling, and Walter Koltun,[3] were the first widely used physical molecular models based on van der Waals radii, and allowed broad pedagogical and research use of a model showing the van der Waals surfaces of molecules.

  1. ^ Rowland RS, Taylor R (1996). "Intermolecular nonbonded contact distances in organic crystal structures: comparison with distances expected from Van der Waals radii". J. Phys. Chem. 100 (18): 7384–7391. doi:10.1021/jp953141+.
  2. ^ Bondi, A. (1964). "Van der Waals Volumes and Radii". J. Phys. Chem. 68 (3): 441–51. doi:10.1021/j100785a001.
  3. ^ Robert B. Corey & Linus Pauling, 1953, "Molecular models of amino acids, peptides, and proteins," Rev. Sci. Instrum., 24(8), pp. 621–627, DOI 10.1063/1.1770803, see [1], accessed 23 June 2015.