scholarly journals Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT

2020 ◽  
Vol 72 (4) ◽  
pp. 162-174
Author(s):  
Gheorghe Duca ◽  
Natalia Bolocan
Keyword(s):  
Active Sites ◽  
Chemical Reactivity ◽  
Conceptual Dft ◽  
Total Hardness ◽  
Hydroxyl Groups ◽  
Reactivity Descriptors ◽  
Local Reactivity ◽  
Koopmans Theorem ◽  
Chemical Reactivity Descriptors ◽  
Homo And Lumo

The chemical reactivity descriptors have been calculated through Molecular Electron Density Theory encompassing Conceptual DFT. The validity of �Koopmans� theorem in DFT� (KID) has been assessed by a comparison between the global descriptors (electronegativity, total hardness, and global electrophilicity) calculated through vertical energy values and those arising from the HOMO and LUMO values. These results suggest that the KID procedure is valid and may be used, in conjunction with the B3LYP/3-611G(d, p) level of theory in further studies of related compounds in the aqueous medium. The active sites for nucleophilic and electrophilic attacks have been identified and verified using the local reactivity descriptors: the dual descriptor, the electrophilic and nucleophilic Parr functions, the local reactivity difference index Rk and MEP maps. Obtained results suggest that the antioxidant/antiradical power of investigated compounds may be explained by the highest ambiphilic activation of the oxygen atoms of the hydroxyl groups in the ene-diol moiety.

scholarly journals Computational Nutraceutics: Chemical Reactivity Properties of the Flavonoid Naringin by Means of Conceptual DFT

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
Jorge Ignacio Martínez-Araya ◽  
Guillermo Salgado-Morán ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Active Sites ◽  
Chemical Reactivity ◽  
Fukui Function ◽  
Conceptual Dft ◽  
Density Functionals ◽  
Structure And Properties ◽  
Dual Descriptor ◽  
Reactivity Descriptors ◽  
Koopmans Theorem ◽  
Chemical Reactivity Descriptors

The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the Naringin molecule. The chemical reactivity descriptors have been calculated through Conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices and the dual descriptorf(2)(r). A comparison between the descriptors calculated through vertical energy values and those arising from the Koopmans' theorem approximation has been performed in order to check for the validity of the last procedure.

scholarly journals Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
Mónica Alvarado-González ◽  
Norma Flores-Holguín ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Molecular Structure ◽  
Chlorophyll A ◽  
Active Sites ◽  
Chemical Reactivity ◽  
Molecular Structures ◽  
Structure And Properties ◽  
Reactivity Descriptors ◽  
Koopmans Theorem ◽  
Td Dft ◽  
Chemical Reactivity Descriptors

The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the chlorophyll a molecule. Besides the determination of the molecular structures, the UV-Vis spectra have been computed using TD-DFT in the presence of a solvent, and the results were compared with the experimental data available. The chemical reactivity descriptors have been calculated through conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices. A comparison between the descriptors calculated through vertical energy values and those arising from the Koopmans' theorem approximation have been performed in order to check for the validity of the last procedure.

Application of DFT concepts to the study of the chemical reactivity of some resveratrol derivatives through the assessment of the validity of the “Koopmans in DFT” (KID) procedure

2017 ◽  
Vol 16 (01) ◽  
pp. 1750006 ◽  
Author(s):  
Juan Frau ◽  
Francisco Muñoz ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Chemical Reactivity ◽  
Great Accuracy ◽  
Conceptual Dft ◽  
Neutral System ◽  
Density Functionals ◽  
Reactivity Descriptors ◽  
Homo And Lumo ◽  
Resveratrol Derivatives ◽  
Cis And Trans

The validity of the “Koopmans in DFT” (KID) procedure have been assessed by means of the calculation of several Conceptual DFT reactivity descriptors calculated through a [Formula: see text]SCF procedure compared with the results of the HOMO and LUMO energies of the neutral system. Three resveratrol derivatives were considered: cis- and trans-piceid and resveratrone-6-O-[Formula: see text] glucoside. The Minnesota latest family of density functionals have been considered for the calculations in connection with water as a solvent simulated with the SMD parametrization. It is shown that the range-separated hybrids MN12SX and N12SX fulfill the KID procedure with great accuracy.

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

2018 ◽  
Vol 2018 ◽  
pp. 1-7
Author(s):  
Juan Frau ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Active Sites ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Basis Set ◽  
Solvation Model ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Molecular Reactivity ◽  
Chemical Reactivity Descriptors

This 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. The 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. The 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.

scholarly journals Theoretical Study of the Reaction of Formation of Some Free Phosphines by Stereoselective Hydrophosphination through DFT Method

2018 ◽  
pp. 1-10
Author(s):  
Kouadio Valery Bohoussou ◽  
Anoubilé Bénié ◽  
Mamadou Guy-Richard Koné ◽  
N’guessan Yao Silvère Diki ◽  
Kafoumba Bamba ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Chemical Reactivity ◽  
Dft Method ◽  
Trans Form ◽  
Dft Methods ◽  
Activation Barriers ◽  
Reactivity Descriptors ◽  
Chemical Reactivity Descriptors ◽  
Theoretical Results ◽  
Cis Isomer

In this work the formation of vinylphosphines was studied through the hydrophosphination reaction. The study aims to rationalize the stereoselectivity of these compounds using quantum DFT methods. This theoretical study of chemical reactivity was conducted at B3LYP/6-311 + G (d, p) level. Global chemical reactivity descriptors, stationary point energies and activation barriers were examined to foretell the relative stability of the stereoisomers formed. The various results obtained have revealed that the addition of arylphosphine to dihalogenoacetylene is stereospecific. The Trans form of vinylphosphines is more stable than the Cis form, when the substituent on phosphorus generates less or no π-conjugations. On the other hand, the Cis isomer is predominant when the aryl radical favors more π-conjugations. The theoretical results obtained are in agreement with the experimental results.

Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential

2009 ◽  
Vol 113 (30) ◽  
pp. 8660-8667 ◽  
Author(s):  
Carlos Cárdenas ◽  
Nataly Rabi ◽  
Paul W. Ayers ◽  
Christophe Morell ◽  
Paula Jaramillo ◽  
...  
Keyword(s):  
Electrostatic Potential ◽  
Chemical Reactivity ◽  
Dual Descriptor ◽  
Reactivity Descriptors ◽  
Chemical Reactivity Descriptors

scholarly journals Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs

Molecules ◽  
2019 ◽  
Vol 24 (18) ◽  
pp. 3312 ◽  
Author(s):  
Norma Flores-Holguín ◽  
Juan Frau ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional Theory ◽  
Active Sites ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Active Regions ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Global And Local

A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the Papuamide family of marine peptides. A methodology based on Conceptual Density Functional Theory (CDFT) was chosen for the determination of the reactivity descriptors. The molecular active sites were associated with the active regions of the molecules related to the nucleophilic and electrophilic Parr functions. Finally, the drug-likenesses and the bioactivity scores for the Papuamide peptides were predicted through a homology methodology relating them with the calculated reactivity descriptors, while other properties such as the pKas were determined following a methodology developed by our group.

New molecular target insights about protein kinases of the Plasmodium falciparum. Using molecular docking and DFT-based reactivity descriptors

2017 ◽  
Vol 16 (08) ◽  
pp. 1750076 ◽  
Author(s):  
Alejandro Morales-Bayuelo
Keyword(s):  
Plasmodium Falciparum ◽  
Protein Kinases ◽  
Density Functional ◽  
Chemical Potential ◽  
Chemical Reactivity ◽  
Binding Pocket ◽  
Fukui Functions ◽  
Reactivity Descriptors ◽  
Chemical Reactivity Descriptors ◽  
Hinge Zone

Currently, there is increasing interest in the potential of malaria inhibitors in Plasmodium falciparum activity. In this work, is propose a possible alternative to classifying 154 antimalarials, with P. falciparum activity. These antimalarials were synthesized by the Chibale’s group ( http://www.kellychibaleresearch.uct.ac.za/ ), with the goal of finding new insights on the binding pocket of the protein kinase PfPK5, PfPK7, PfCDPK1, PfCDPK4, PfMAP1, and PfPK6 of the malaria parasite. However, there is only information about crystallography of PfPK5 and PfPK7. The protein kinases PfCDPK1, PfCDPK4, PfMAP1, and PfPK6 were modeled using molecular homology. The validation used shows that our homology models can be an alternative for the protein kinases from P. falciparum, unknown today. The antimalarials were classified by taking into account the interactions in the hinge zone. These ligands bind to the kinase through the formation of one of two hydrogen bonds, with the backbone residues of the hinge region connecting the kinase N- and C-terminal loops. These interactions were supported by a reactivity chemistry analysis, using global chemical reactivity descriptors such as chemical potential, hardness, softness, electrophilicity, and the Fukui functions as local reactivity descriptors, within the Density Functional Theory (DFT) context.

Rutile Molecular Model and its EUC Determination by PM7

2014 ◽  
Vol 976 ◽  
pp. 260-264
Author(s):  
C.H. Rios-Reyes ◽  
Luis Humberto Mendoza Huizar ◽  
Juan Coreño-Alonso
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Chemical Potential ◽  
Molecular Model ◽  
Theoretical Calculations ◽  
Chemical Reactivity ◽  
Total Hardness ◽  
Physical Parameters ◽  
Reactivity Descriptors ◽  
Cluster Properties

Rutile surface has been modeled in order to study its electronic properties as well as to determine its surface chemical reactivity. There have been constructed 10 different rutile structures, from a 6 atoms cluster (for the smallest) to a 356 atoms cluster (for the biggest). It was calculated for each cluster some physical parameters which are related to the electronic properties, such as work function, band gap, and density of states (DOS), in order to analyze the tendency of the cluster properties with the increase of atoms. From the data obtained, it was determined the Electronic Unit Cell (EUC), which refers to the modeled structure for what the electronic and reactivity properties of the system does no change, from clusters with different number of atoms. From the rutile EUC cluster it was determined its band gap with a value of 3.28 eV, which agreed with the experimental value of 3.0-3.1 eV. Furthermore, it was performed a reactivity surface study, which comprised the analysis of reactivity descriptors such as ionization potential, electronic affinity, total hardness, electronic chemical potential, electrophilicity and electronegativity. All theoretical calculations were performed using the semiempirical PM7 included in the 2012 version of MOPAC and the surfaces were modeled from crystallographic data.

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