Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns.
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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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article