Morphochem

Gavezzotti radii

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

Description

Van der Waals radii proposed by Gavezzotti. He proposes that a molecule or fragment volumen can be described by a set of vectors Si, connecting the atomic nuclei to a chosen origin, and a set of radii Ri (one for each atomic species), each of one defines a sphere around each nucleus i.

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 << "Gavezzotti radii for the Hydrogen atom : ";
std::cout << hydrogen.gavezzotti_radii << '\n';

Related Items

Bondii radii Gavezzotti radii

References

  1. Gavezzotti, A. "The calculation of molecular volumes and the use of volume analysis in the investigation of structured media and solid-state organic reactivity". J.Am.Chem.Soc., 105. 5220-5225.
  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