
Computational Analysis of a Colored Maillard Reaction Product from the Conceptual Density Functional Theory Viewpoint
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…
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