This computational study assessed ten density functionals that include CAM-B3LYP, LC-ωPBE, M11,M11L, MN12L, MN12SX, N12, N12SX,ωB97X, andωB97XD related to the Def2TZVP basis set together with the SMD solvation model. These are assessed in calculating the molecular properties and structure of the pyrrolopyrrole-2-carbaldehyde molecule (PPA) in water. The calculated HOMO and LUMO of PPA are presented through graphical sketches overlapped to its chemical structure. The chemical reactivity descriptors for the systems are calculated via the Conceptual Density Functional Theory. The choice of active sites applicable to nucleophilic, electrophilic as well as radical attacks is made by linking them with Fukui functions indices, electrophilic and nucleophilic Parr functions, and the condensed dual descriptor ∆f(r).
Dr. Juan Frau
Departament de Qumica, Universitat de les Illes Balears, Palma de Mallorca, 07122, Spain.
Dr. Daniel Glossman-Mitnik
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energa, Centro de Investig-aci on en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.
Read full article: http://bp.bookpi.org/index.php/bpi/catalog/view/35/111/222-2
View Volume: https://doi.org/10.9734/bpi/tac/v1