The dual descriptor to measure local reactivity on Buckminster fullerenes: an analysis within the framework of conceptual DFT

2010 ◽  
Vol 16 (12) ◽  
pp. 1825-1832 ◽  
Author(s):  
Jorge Ignacio Martínez ◽  
José Luis Moncada ◽  
José Miguel Larenas
Keyword(s):  
Conceptual Dft ◽  
Dual Descriptor ◽  
Local Reactivity

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.

A conceptual DFT study of hydrazino peptides: Assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r)

2008 ◽  
Vol 849 (1-3) ◽  
pp. 46-51 ◽  
Author(s):  
Christophe Morell ◽  
Alexandre Hocquet ◽  
André Grand ◽  
Brigitte Jamart-Grégoire
Keyword(s):  
Conceptual Dft ◽  
Dft Study ◽  
Dual Descriptor

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.

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.

Orbital-Weighted Dual Descriptor for the Study of Local Reactivity of Systems with (Quasi-) Degenerate States

2019 ◽  
Vol 123 (49) ◽  
pp. 10556-10562 ◽  
Author(s):  
Ricardo Pino-Rios ◽  
Diego Inostroza ◽  
Gloria Cárdenas-Jirón ◽  
William Tiznado
Keyword(s):  
Dual Descriptor ◽  
Local Reactivity ◽  
Degenerate States
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