Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT

Abstract

is study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the SMD solvation model for the computation of the structure, molecular properties, and chemical reactivity of the M8 intermediate melanoidin pigment in the presence of water and dioxane. e preference of the active sites pertinent to radical, nucleophilic, and electrophilic attacks is made through linking them with the electrophilic and nucleophilic Parr functions, Fukui function indices, and condensed dual descriptor which are chemical reactivity descriptors that arise from conceptual density functional theory. e study confirmed the results from previous works showing that the MN12SX density functional is the most appropriate in predicting the chemical reactivity of this molecule in both solvents.

In Silico Pharmacokinetics, ADMET Study and Conceptual DFT Analysis of Two Plant Cyclopeptides Isolated From Rosaceae as a Computational Peptidology Approach

“…This last step was required for the verification of the absence of imaginary frequencies as a check for the stability of the optimized structures as being a minimum in the energy landscape. The electronic properties and the chemical reactivity descriptors of the studied molecules involved the use of MN12SX/Def2TZVP/ H2O model chemistry (Weigend and Ahlrichs, 2005;Weigend, 2006;Peverati and Truhlar, 2012) on the optimized molecular structures due to is ability in the verification of the "Koopmans in DFT" (KID) protocol (Frau and Glossman-Mitnik, 2018a;Frau and Glossman-Mitnik, 2018b;Frau and Glossman-Mitnik, 2018c;Frau and Glossman-Mitnik, 2018d;Frau and Glossman-Mitnik, 2018e;Frau and Glossman-Mitnik, 2018f;Flores-Holguín et al, 2019a;Flores-Holguín et al, 2019b;Flores-Holguín et al, 2019d;Frau et al, 2019;Flores-Holguín et al, 2019c, Flores-Holguín et al, 2020Flores-Holguín et al, 2020a;Flores-Holguín et al, 2020b;Flores-Holguín et al, 2021) using Gaussian 16 (Frisch et al, 2016) and the SMD model for the simulation of the solvent (Marenich et al, 2009). This model chemistry considers the MN12SX screened-exchange density functional (Peverati and Truhlar, 2012) together with the Def2TZVP basis set (Weigend and Ahlrichs, 2005;Weigend, 2006) and in all cases the charge of the molecules is equal to zero while the radical anion and cation have been considered in the doublet spin state.…”

“…Although these graphical representations allowed to distinguish the regions within the molecules where the Dual Descriptor will be greater or smaller than zero, it can appreciated that there is some overlap between them. Thus, for a better estimation of these reactivity areas it is worth to determine the values of the Condensed Dual Descriptor (Δf k ) (Morell et al, 2008;Frau and Glossman-Mitnik, 2018d) over the all the atoms (excluding H) in comparison with the condensed versions of the Electrophilicity, that is, the Condensed Electrophilicity (ω k ) (Domingo et al, 2002b), and of the Nucleophilicity, being the Condensed Nucleophilicity N k (Pérez et al, 2009). The resulting values are displayed in Tables 11 and 12 for the Pashinintides A and B, respectively.…”

Computational Design of Radical Recognition Assay with the Possible Application of Cyclopropyl Vinyl Sulfides as Tunable Sensors

“…Reactions involving radicals play a key role in photonics, catalysis, life sciences, and medicine. Computational modeling of reactive radical species and computational design of new materials are areas of paramount importance since highly reactive radical molecules are difficult to isolate and characterize experimentally [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 ]. Recent decades have seen a renaissance in radical chemistry [ 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 ].…”