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Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns.
Hoffmann, Guillaume; Guégan, Frédéric; Labet, Vanessa; Joubert, Laurent; Chermette, Henry; Morell, Christophe; Tognetti, Vincent.
Afiliação
  • Hoffmann G; Université de Lyon, Institut des Sciences Analytiques, UMR 5280, CNRS, Villeurbanne, France.
  • Guégan F; IC2MP UMR 7285, Université de Poitiers - CNRS, Poitiers, France.
  • Labet V; Sorbonne Université CNRS, MONARIS, UMR8233, Paris, France.
  • Joubert L; Univ Rouen Normandie, INSA Rouen Normandie, CNRS, Normandie Univ, COBRA UMR 6014, INC3M FR 3038, Rouen, France.
  • Chermette H; Université de Lyon, Institut des Sciences Analytiques, UMR 5280, CNRS, Villeurbanne, France.
  • Morell C; Université de Lyon, Institut des Sciences Analytiques, UMR 5280, CNRS, Villeurbanne, France.
  • Tognetti V; Univ Rouen Normandie, INSA Rouen Normandie, CNRS, Normandie Univ, COBRA UMR 6014, INC3M FR 3038, Rouen, France.
J Comput Chem ; 45(20): 1716-1726, 2024 Jul 30.
Article em En | MEDLINE | ID: mdl-38580454
ABSTRACT
Conceptual density functional theory (CDFT) and the quantum reactivity descriptors stemming from it have proven to be valuable tools for understanding the chemical behavior of molecules. This article is presented as being intrinsically of dual character. In a first part, it briefly reviews, in a deliberately didactical way, the main ensembles in CDFT, while the second half presents two additional ensembles, where the chemical hardness acts as a natural variable, and their respective reactivity descriptors. The evaluation of these reactivity descriptors on common organic chemical reagents are presented and discussed.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article