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.
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Yıl:
2024
Yayımcı:
Springer
Dil:
english
Sayfalar:
239
Dosya:
PDF, 8.74 MB
IPFS:
,
english, 2024
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