Computational Nanochemistry Report on the Oxicams—Conceptual DFT Indices and Chemical Reactivity

2013 ◽  
Vol 117 (21) ◽  
pp. 6339-6351 ◽  
Author(s):  
Jorge Ignacio Martínez-Araya ◽  
Guillermo Salgado-Morán ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Chemical Reactivity ◽  
Conceptual Dft

scholarly journals Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides

ChemistryOpen ◽  
2021 ◽  
Vol 10 (11) ◽  
pp. 1142-1149
Author(s):  
Norma Flores‐Holguín ◽  
Juan Frau ◽  
Daniel Glossman‐Mitnik
Keyword(s):  
Chemical Reactivity ◽  
Conceptual Dft

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.

DFT study of the stereo-selectivity of oxygenated heterocycles from 10 to 12 links

2013 ◽  
Vol 91 (9) ◽  
pp. 811-820
Author(s):  
Hafida Merouani ◽  
Christophe Morell ◽  
Nadia Ouddai ◽  
Henry Chermette
Keyword(s):  
Experimental Evidence ◽  
Chemical Reactivity ◽  
Diels Alder ◽  
Conceptual Dft ◽  
Dft Study ◽  
Electronic Effects ◽  
Transition Structure ◽  
Dual Descriptor ◽  
Ring Strain ◽  
Stereo Selectivity

Intra-molecular Diels–Alder (IMDA) reactions of tethered trienes can furnish two distinct diastereoisomeric products, the cis (i.e., endo) stereoisomer and the trans (i.e., exo) stereoisomer. Experimental evidence shows a quite high cis stereo-selectivity for 10-link compounds (cis/trans = 70:30), while 11- and 12-links compounds exhibit no particular selectivity. DFT (B3LYP/6-31G*) computations provide useful insights into the origins of this amazing stereo-selectivity. The cyclization path towards trans stereo-isomer is always thermodynamically favored, whatever the size of the system. The high cis stereo-selectivity displayed by the 10-link system is kinetically controlled by a tug-of-war between ring strain and electronic effects in the transition structure. The dual descriptor of chemical reactivity, a conceptual DFT based descriptor designed to delineate electronic effects, has been used to unravel the stabilizing processes that take place at the TSs.

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 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.

Extending conceptual DFT to include additional variables: oriented external electric field

2021 ◽  
Author(s):  
Tom Clarys ◽  
Thijs Stuyver ◽  
Frank De Proft ◽  
Paul Geerlings
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Electric Fields ◽  
Chemical Reactivity ◽  
Conceptual Dft ◽  
External Electric Fields

The extension of the E = E[N, v] functional for exploring chemical reactivity in a conceptual DFT context to include external electric fields is discussed.

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