Condensation of Frontier Molecular Orbital Fukui Functions

Bulat, Felipe A.; Chamorro, Eduardo; Fuentealba, Patricio; Toro-Labbé, Alejandro

doi:10.1021/jp036416r

Cited by 162 publications

(92 citation statements)

References 21 publications

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“…Naturally, it remains possible to use the weight functions based on the entire density. Condensed FMO Fukui functions using the FMO density and the QCT weight functions derived from the total density have been studied in detail by Bulat et al 77 As explicitly indicated, w A QCT ͑r , N͒ depends on the number of electrons in the molecule. The atomic basins are well known to change upon changing the number of electrons in the molecule.…”

Section: Frontier Molecular Orbital Approachmentioning

confidence: 99%

Critical thoughts on computing atom condensed Fukui functions

Bultinck

Fias

Alsenoy

et al. 2007

The Journal of Chemical Physics

181

129

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Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. The condensed Fukui function can be computed using either the fragment of molecular response approach or the response of molecular fragment approach. The two approaches are nonequivalent; only the latter approach corresponds in general with a population difference expression. The Mulliken approach does not depend on the approach taken but has some computational drawbacks.The different resulting expressions are tested for a wide set of molecules. In practice one must make seemingly arbitrary choices about how to compute condensed Fukui functions, which suggests questioning the role of these indicators in conceptual density-functional theory.

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Section: Frontier Molecular Orbital Approachmentioning

confidence: 99%

Critical thoughts on computing atom condensed Fukui functions

Bultinck

Fias

Alsenoy

et al. 2007

The Journal of Chemical Physics

181

129

View full text Add to dashboard Cite

show abstract

“…In fact, Roy et al [34][35][36][37][38] have shown that the latter is more reliable than MPA for calculating local reactivity descriptors and also produces nonnegative condensed Fukui function values. A lot of other work on nonnegative Fukui functions has been reported, [39][40][41] and it can be concluded that the Fukui function itself can be negative, although condensed Fukui functions cannot be negative, except in certain cases.…”

Section: Theoretical Backgroundmentioning

confidence: 99%

An Investigation of the Reactivity of [(diimine)(dithiolato)M] Complexes Using the Fukui Functions Concept

Makedonas

Mitsopoulou

2006

Eur J Inorg Chem

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Keywords: Density functional calculations / Fukui indices / Oxidation / S ligands / Schiff bases / Stacking interactionsFukui functions are widely used when investigating the reactivity of organic molecules, but rarely with metal complexes. Here, we investigate the reactivity of [(diimine)(dithiolato)M] complexes with different types of reagents and upon oxidation employing this concept. Mixed-ligand complexes of this type have a peculiar electronic description due to the mixed-metal-ligand-to-ligand charge-transfer band, which is why they are considered as very promising candidates for non-linear optical (NLO) materials and molecular photochemical devices (MPD). As a result, their reactivity is of crucial importance for their potential applications. The obtained

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“…The second one, f−(r), has been associated to reactivity for an electrophilic attack so that this function measures the intramolecular reactivity at the site r toward an electrophilic reagent [24]. Condensation to atoms is achieved through integration within the kth-atomic domain Ωk [30,31]:…”

Section: Theoretical Backgroundmentioning

confidence: 99%

A Theoretical Study of the Chemical Reactivity of Neohesperidin Dihydrochalcone Through Conceptual DFT Descriptors

Glossman‐Mitnik¹,

Fraua²,

Muñoz³

et al. 2017

SDRP-JCCMM

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ABSTRACT:The Minnesota family of density functionals has been assessed for the calcula-tion of the molecular structure and properties of Neohesperidin Dihydrochalcone (NHDC) that can be an interesting sweetener with potential to act as inhibitors of the nonenzimatic glycation of amino acids and proteins, both acting as antioxidant and perhaps as chelating agents for metallic ions, like Cu, Al and Fe. 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 descriptor f(2)(r). A comparison between the descriptors calculated through vertical energy values and those arising from the "Koopmans' theorem in DFT" approximation have been performed in order to check for the validity of the last procedure and the accuracy of the studied density functionals.

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Condensation of Frontier Molecular Orbital Fukui Functions

Cited by 162 publications

References 21 publications

Critical thoughts on computing atom condensed Fukui functions

Critical thoughts on computing atom condensed Fukui functions

An Investigation of the Reactivity of [(diimine)(dithiolato)M] Complexes Using the Fukui Functions Concept

A Theoretical Study of the Chemical Reactivity of Neohesperidin Dihydrochalcone Through Conceptual DFT Descriptors

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