Electron Localization-Delocalization Matrices
Chérif F. Matta, Paul W. Ayers, Ronald Cook
This monograph introduces a new method that converts computational chemistry results into a set of tools to predict the activities and/or properties of a series of compounds. It uses Richard F. W. Bader’s Quantum Theory of Atoms in Molecules (QTAIM) starting from a topographical and topological analysis of the molecular electron density to provide a bookkeeping of electrons localized in, and delocalized between, atoms in a molecule, a complex, or a crystal. The method outlined in this monograph extracts molecular descriptors from the QTAIM numerical integration results which are then used to solve concrete experimental chemistry problems.
Categorías:
Año:
2024
Editorial:
Springer
Idioma:
english
Páginas:
239
Archivo:
PDF, 8.74 MB
IPFS:
,
english, 2024
Amazon 
Barnes & Noble 
Bookshop.org
¿Quieres añadir una librería? Contáctanos a través de support@z-lib.do
Convierte archivos
Más resultados de búsqueda
Otros beneficios 
