Chemical reactivity from linear response eigenfunctions and eigenvalues
Abstract
The atom-condensed linear response function matrix can be diagonalized, and the associated eigenvectors thus obtained form a complete basis set on which any density deformation can be projected. In this paper, one proposes to interpret these vectors as atom condensed Electron Density Deformation Modes. Each eigenvector represents a mode describing how electron density can deformed in response to an external potential perturbation. It is hypothesized that these modes can reveal the preferred direction or pattern of electron flow, helping identifying the reactive region of a molecule. A relationship between electron density polarization energy and hardness variation is also derived. Practical applications on organic reactions are provided.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (8)
Rémi Grincourt
Université Claude Bernard Lyon 1, UMR 5280 CNRS 1 , 5 rue de la Doua, 69100 VIlleurbanne,
Guillaume Hoffmann
Université Claude Bernard Lyon 1, UMR 5280 CNRS 1 , 5 rue de la Doua, 69100 VIlleurbanne,
Frédéric Guégan
Université de Poitiers, UMR-CNRS 7285, IC2MP, 4 rue Michel Brunet TSA 51106, Poitiers, Cedex 9 86073, France
Vincent Tognetti
Institut CARMEN UMR6064 (ex lab. COBRA), Université de Rouen, INSA Rouen, CNRS 3 , 1 Rue Tesnière, Mont-Saint-Aignan, 76821 Cedex,
Laurent Joubert
Institut CARMEN UMR6064 (ex lab. COBRA), Université de Rouen, INSA Rouen, CNRS 3 , 1 Rue Tesnière, Mont-Saint-Aignan, 76821 Cedex,
Henry Chermette
Université Claude Bernard Lyon 1, UMR 5280 CNRS 1 , 5 rue de la Doua, 69100 VIlleurbanne,
Alejandro Toro-Labbé
Laboratorio de Química Teórica Computacional (QTC), Facultad de Química y de Farmacia 4 , Pontificia Universidad Católica de , Chile
Christophe Morell
Université Claude Bernard Lyon 1, UMR 5280 CNRS 1 , 5 rue de la Doua, 69100 VIlleurbanne,