Journal
FRONTIERS IN CHEMISTRY
Volume 6, Issue -, Pages -Publisher
FRONTIERS MEDIA SA
DOI: 10.3389/fchem.2018.00136
Keywords
BISARG; conceptual DFT; chemical reactivity; dual descriptor; Parr functions
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Funding
- CIMAV
- SC
- Consejo Nacional de Ciencia y Tecnologia (CONACYT, Mexico) [219566-2014]
- Ministerio de Economia y Competitividad (MINECO)
- European Fund for Regional Development (FEDER) [CTQ2014-55835-R]
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This computational study assessed eight fixed RSH (range-separated hybrid) density functionals that include CAM-B3LYP, LC-omega PBE, M11, MN12SX, N12SX, omega B97, omega B97X, and omega B97XD related to the Def2TZVP basis sets together with the SMD solvation model in the calculation the molecular structure and reactivity properties of the BISARG intermediate melanoidin pigment (5-(2-(E)-(Z)-5-[(2-furyl)methylidene]-3-(4-acetylamino-4-carboxybutyl)-2-imino-1,3-dihydroimidazol-4-ylideneamino(E)-4-[(2-furyl)methylidene]-5-oxo-1H-imidazol-1-yl)-2-acetylaminovaleric acid) and its protonated derivative, BISARG(p). The chemical reactivity descriptors for the systems were calculated via the Conceptual Density Functional Theory. The choice of active sites applicable to nucleophilic, electrophilic as well as radical attacks were made by linking them with Fukui functions indices, electrophilic and nucleophilic Parr functions, and the condensed Dual Descriptor Delta f(r). The study found the MN12SX and N12SX density functional to be the most appropriate in predicting the chemical reactivity of the molecular systems under study starting from the knowledge of the HOMO, LUMO, and HOMO-LUMO gap energies.
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