Abstract
This computational study presents the assessment of eleven density functionals that include CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and wB97XD related to the Def2TZVP basis sets together with the Solvation Model Density (SMD) solvation model in calculating the molecular properties and structure of the Blue-G1 intermediate melanoidin pigment. The chemical reactivity descriptors for the system are calculated via the conceptual Density Functional Theory (DFT). The choice of the active sites related to the nucleophilic, electrophilic, as well as radical attacks is made by linking them with the Fukui function indices, the electrophilic Parr functions and the condensed dual descriptor f. The prediction of the maximum absorption wavelength tends to be considerably accurate relative to its experimental value. The study found the MN12SX and N12SX density functionals to be the most appropriate density functionals in predicting the chemical reactivity of the studied molecule.
Highlights
In food science, the Maillard reaction is well known: it consists of the reaction produced between a reducing sugar and an amino acid
Our emphasis has been on understanding how glycation takes place and the chemical reactivity that reducing carbohydrates have with amino acids, as well as the peptides participating in the process, which are often linked to some diseases, such as Parkinson’s, diabetes and Alzheimer’s [2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32]
This study took the molecular structure of the Blue-G1 intermediate melanoidin pigment from
Summary
The Maillard reaction is well known (named after the French Chemist who first described it): it consists of the reaction produced between a reducing sugar and an amino acid (the link of a small number of amino acids forms peptides, and at a higher number, they form proteins). This prompts the assumption that Blue-G1 may be of interest in applying the concepts of density functional theory in studying the chemical reactivity that the blue pigment exhibits. Even though no equivalency exists to match this prescription of the Electron Affinity (EA) coupled with LUMO in the case of neutral species, it is possible that e H (N + 1) = −EA(N), which facilitates the finding of an optimized value of ω that is optimized to establish both properties Such would make it easy to predict the conceptual. This study seeks to undertake a comparative study of the way a number of recent density functionals perform in reproducing the chemical reactivity descriptors that the Blue-G1 pigment has in the KID formalism to have sufficient insights about their molecular attributes that future studies use on the chemical reactivity that colored melanoidins of larger molecular weights that form from the reaction that reducing sugars have with proteins and peptides
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