Description of functional groups by means of domain-restricted reduced density matrices

Authors
Alcoba, Diego Ricardo; Torre, Alicia; Bochicchio, Roberto Carlos; Lain, Luis
Publication Year
2007
Language
English
Format
article
Status
Published version
Description
This report constitutes an application of our previous theoretical works on partitionings of the first-order reduced density matrix according to the atomic domains defined in the theory of atoms in molecules. The numerical determinations obtained reveal that the domain-restricted reduced density matrices, which are the tools resulting from the former treatments, are suitable devices to describe chemical features of molecular fragments. We have focused attention on a study of functional groups in several series of organic compounds confirming the usefulness of these tools. © 2007 Springer-Verlag.
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Bochicchio, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Lain, Luis. Universidad del País Vasco; España
Subject
ATOMS IN MOLECULES
ELECTRON POPULATION
REDUCED DENSITY MATRICES
Astronomía
Ciencias Físicas
CIENCIAS NATURALES Y EXACTAS
Access level
Restricted access
License
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repository
CONICET Digital (CONICET)
Institution
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identifier
oai:ri.conicet.gov.ar:11336/62507