Classification of reaction pathways via momentum-space and quantum molecular similarity measures

Abstract:

For four rearrangement reactions, we evaluate (i) values of the moments of momentum <pn>(-2 ≤ n ≤ +1) for reactants, products and transition states (ii) position-space similarity indices between reactants, products and transition states using wavefunctions generated from both Hartree-Fock and density-functional theory (B3LYP). Both the momentum-space expectation values and the similarity measures can be used to distinguish Hammond and anti-Hammond behaviour. In position-space, two new parameters, δ and φ, are introduced to quantify the position and character of the transition state relative to the reactants and products. © 2002 Elsevier Science B.V. All rights reserved.

Año de publicación:

2003

Keywords:

Fuente:

scopus