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oai:repisalud.isciii.es:20.500.12105/225592024-11-29T03:35:58Zcom_20.500.12105_15322com_20.500.12105_2051col_20.500.12105_16967

00925njm 22002777a 4500 dc Frau, Juan author Glossman-Mitnik, Daniel author 2018-05-01 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. Frau J, Glossman-Mitnik D. Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative. Front Chem. 2018 May 01;6. 10.3389/fchem.2018.00136 2296-2646 Frontiers in Chemistry http://hdl.handle.net/20.500.13003/9327 29765937 2-s2.0-85048242607 https://hdl.handle.net/20.500.12105/22559 431135900001 BISARG Conceptual DFT Chemical reactivity Dual descriptor Parr functions Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative