Conventional views of intermolecular cohesion, based on the traditional categories of hydrogen bonding, of aromatic interactions, of dipolar or quadrupolar contacts, and of the broad, gray zone of 'van der Waals' liaison, often define strength hierarchies on the basis of qualitative categories like approximate molecular orientations or distances between atomic nuclei in molecules. When interaction energies are quantitatively evaluated between molecular pairs, in a more justifiable partitioning scheme, often a completely different picture emerges. Examples are given for selected molecular dimers and organic crystals, using a new semiempirical scheme, the PIXEL method, which also allows a separate evaluation of coulombic, polarization, dispersion and repulsion energy terms.

Hierarchies of intermolecular potentials and forces: Progress towards a quantitative evaluation / A. Gavezzotti. - In: STRUCTURAL CHEMISTRY. - ISSN 1040-0400. - 16:3(2005), pp. 177-185.

Hierarchies of intermolecular potentials and forces: Progress towards a quantitative evaluation

A. Gavezzotti
2005

Abstract

Conventional views of intermolecular cohesion, based on the traditional categories of hydrogen bonding, of aromatic interactions, of dipolar or quadrupolar contacts, and of the broad, gray zone of 'van der Waals' liaison, often define strength hierarchies on the basis of qualitative categories like approximate molecular orientations or distances between atomic nuclei in molecules. When interaction energies are quantitatively evaluated between molecular pairs, in a more justifiable partitioning scheme, often a completely different picture emerges. Examples are given for selected molecular dimers and organic crystals, using a new semiempirical scheme, the PIXEL method, which also allows a separate evaluation of coulombic, polarization, dispersion and repulsion energy terms.
molecular dimers; organic crystals; hydrogen bonding; PIXEL method
Settore CHIM/02 - Chimica Fisica
STRUCTURAL CHEMISTRY
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/13283
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