Formulating Reduced Density Gradient Approaches for Noncovalent Interactions.

Guerra, Cristian; Burgos, José; Ayarde-Henríquez, Leandro; Chamorro, Eduardo

Guerra, Cristian; Burgos, José; Ayarde-Henríquez, Leandro; Chamorro, Eduardo.

Afiliação

Guerra C; Facultad de Ciencias Exactas. Departamento de Ciencias Químicas, Universidad Andrés Bello. Avenida República 275, 8370146 Santiago de Chile, Chile.
Burgos J; Facultad de Ciencias Exactas. Departamento de Ciencias Químicas, Universidad Andrés Bello. Avenida República 275, 8370146 Santiago de Chile, Chile.
Ayarde-Henríquez L; School of Physics, Trinity College Dublin, Dublin 2, Ireland.
Chamorro E; AMBER, Advanced Materials and BioEngineering Research Centre, Dublin 2, Ireland.

J Phys Chem A ; 128(30): 6158-6166, 2024 Aug 01.

Article em En | MEDLINE | ID: mdl-39042821

ABSTRACT

ABSTRACT

This work elucidates several forms of reduced electron density gradient (RDG) to describe noncovalent interactions (NCIs). By interpreting the RDG as a local moment function, we systematically leveraged Weizacker's and Fermi's local moments. This resulted in high-fidelity RDG representations consistent with the NCI analysis. In addition, the RDG version derived from the Lagrangian kinetic energy density is conveniently normalized. These results suggest the nonexistence of a particular RDG formulation when performing NCI analysis. Thus, an in-depth examination of the theoretical foundations connecting the RDG function with the nature of noncovalent interactions is necessary.

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Phys Chem A Assunto da revista: QUIMICA Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Chile País de publicação: Estados Unidos

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