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 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 the hydrogen trapping efficiency in metal functionalized BN system

RSC Advances ◽  
2014 ◽  
Vol 4 (58) ◽  
pp. 30758-30767 ◽  
Author(s):  
Madhu Samolia ◽  
T. J. Dhilip Kumar
Keyword(s):  
Hydrogen Storage ◽  
Conceptual Dft ◽  
Trapping Efficiency ◽  
Dft Study ◽  
Hydrogen Trapping ◽  
Reactivity Descriptors ◽  
System P

We investigate the hydrogen trapping efficiency of various metals functionalized on BN systems for potential hydrogen storage applications using conceptual DFT’s stability and reactivity descriptors.

Tuning the Halogen/Hydrogen Bond Competition: A Spectroscopic and Conceptual DFT Study of Some Model Complexes Involving CHF2I

2014 ◽  
Vol 20 (27) ◽  
pp. 8433-8443 ◽  
Author(s):  
Nick Nagels ◽  
Yannick Geboes ◽  
Balazs Pinter ◽  
Frank De Proft ◽  
Wouter A. Herrebout
Keyword(s):  
Hydrogen Bond ◽  
Conceptual Dft ◽  
Dft Study ◽  
Model Complexes

A Computational and Conceptual DFT Study of the Reactivity of Anionic Compounds:  Implications for Enzymatic Catalysis

2003 ◽  
Vol 107 (35) ◽  
pp. 6828-6836 ◽  
Author(s):  
G. Roos ◽  
S. Loverix ◽  
F. De Proft ◽  
L. Wyns ◽  
P. Geerlings
Keyword(s):  
Enzymatic Catalysis ◽  
Conceptual Dft ◽  
Dft Study
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