Review article

Bond Order as a Tool for Molecular Structure and Reactivity

Karl Jug ; Theoretische Chemie, Universitat Hannover, Callinstr. 3A, 3000 Hannover 1, West Germany

Abstract

The concept of bond order can be derived exclusively from
the properties o.f the density matrix. After definition of a density
operator in the basis of a self-consistent-field (SCF) or configuration
interaction (CI) wavefunction which is built from molecular ·
orbitals (MO's), the MO's are expanded in orthogonalized atomic
orbitals (OAO's) and the density matrix is constructed over OAO's.
The density matrix is partitioned in dia eigenvalues are determined. The sum of positive eigenvalues
weighted with appropriate weighting factors, which are derived
with a projection technique, constitutes the bond orders between
atomic pairs. In a variety of applications to ground and excited
state equilibria and reactions the usefulness of this property is
demonstrated. Special attention is focussed on aromatic systems
which can be classified with this property.

Keywords

Hrčak ID:

194066

URI

https://hrcak.srce.hr/194066

Publication date:

14.1.1985.

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