New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor

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.

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Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor

Journal of Chemical Theory and Computation ◽

10.1021/ct800027e ◽

2008 ◽

Vol 4 (7) ◽

pp. 1065-1072 ◽

Cited By ~ 31

Author(s):

Tim Fievez ◽

Nick Sablon ◽

Frank De Proft ◽

Paul W. Ayers ◽

Paul Geerlings

Keyword(s):

Fukui Function ◽

Dual Descriptor ◽

Fukui Functions

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Lewis Acidity and Basicity of Mixed Chlorometallate Ionic Liquids: Investigations from Surface Analysis and Fukui Function

Molecules ◽

10.3390/molecules23102516 ◽

2018 ◽

Vol 23 (10) ◽

pp. 2516 ◽

Cited By ~ 1

Author(s):

Ying Liu ◽

Juanfang Wang

Keyword(s):

Ionic Liquids ◽

Fukui Function ◽

Lewis Acidity ◽

Surface Ionization ◽

Local Surface ◽

Dual Descriptor ◽

Mixed Metal ◽

Estimated Parameters ◽

Acidity And Basicity ◽

Metal Anions

Mixed chlorometallate ionic liquids (ILs) have been regarded as potential solvents, catalysts, and reagents for many organic processes. The acidity and basicity of these ILs were correlated with theoretically estimated parameters such as electrostatic surface potential maxima and minima, average local surface ionization energy, and Fukui and dual descriptor functions. The introduction of metal chloride into the anions would influence the acidity/basicity of ILs by withdrawing the electron density from the cationic counterpart. For the [C4mim]-based ILs with the mixed-metal anions, the acidity tends to attenuate while the basicity becomes stronger, as compared to the corresponding chloroaluminate ILs. However, the acidity of [(C2H5)3NH]-based ILs with the mixed-metal anions are greater than that of the net chloroaluminate ILs. The Fukui function values showed that most of the mixed chlorometallate ILs belong to bifunctional distribution. The mixed chlorometallate ILs both have electrophilic and nucleophilic sites, which would be beneficial for their applications.

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Revisiting caffeate’s capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor—a conceptual DFT approach

Journal of Molecular Modeling ◽

10.1007/s00894-012-1405-4 ◽

2012 ◽

Vol 18 (9) ◽

pp. 4299-4307 ◽

Cited By ~ 21

Author(s):

Jorge Ignacio Martínez-Araya

Keyword(s):

Conceptual Dft ◽

Silver Cation ◽

Dual Descriptor ◽

Complexation Agent

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

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2007.10.014 ◽

2008 ◽

Vol 849 (1-3) ◽

pp. 46-51 ◽

Cited By ~ 44

Author(s):

Christophe Morell ◽

Alexandre Hocquet ◽

André Grand ◽

Brigitte Jamart-Grégoire

Keyword(s):

Conceptual Dft ◽

Dft Study ◽

Dual Descriptor

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

Canadian Journal of Chemistry ◽

10.1139/cjc-2012-0521 ◽

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.

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