Morphochem

Bondi radii

CDL descriptor
Descriptor Category : properties
c++ entity: member

Description

Bondi developed a method based on covalent bond distances and Van der Waals radii to calculate Van der Waals volume [Bondi, 1964]. He proposed VdW radii to calculate this volume.

Where defined

morpho/atomic_properties/detail/atomic_properties.hpp.

Namespace

morpho::atomic_props

Inherits from

Is part of the morpho/atomic_properties properties.

Arguments

Example 

morpho::atomic_props::atomic_properties<> const *
  hydrogen = morpho::atomic_props::atom<>::get_props( "H" );
std::cout << "Bondi radii for the Hydrogen atom : ";
std::cout << hydrogen.bondi_radii << '\n';

Related Items

Rohrbaugh radii Gavezzotti radii

References

  1. Bondi, A. "Van der Waals volumes and radii". J.Phys.Chem., 68. 441-451. 1964.
  2. Todeschini, R.; Consonni, V. "Handbook of Molecular Descriptors". Wiley-VCH, Methods and Principles in Medicinal Chemistry. Volume 11. 2000.

Copyright (c) Vladimir Josef Sykora and Morphochem AG 2003