An approach to local electron energy in atoms through Rényi’s entropy

Flores-Gallegos, N.

doi:10.1007/s10910-022-01430-y

Cited by 6 publications

(9 citation statements)

References 27 publications

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“…56 The calculation of entropic contributions in the process of ordering has been an essential pre-requisite to design selfassembled systems with addressable complexity; Fermi-Dirac statistics based on electronic entropy plays a crucial role in determining the compositional changes among a set of observable systems. 57,58 Since both the nanoclusters and the liquid crystals retain their individual identity, the contribution of configurational entropy that is associated with the mixing of atoms in the lattice arrangements has not been taken into consideration. Since electrons are fermions i.e., their wavefunctions are anti-symmetric with respect to particle exchange (spin-half particles), the electronic interactions between the liquid crystals and perovskites in the nanohybrids can be treated in the light of Fermi-Dirac distribution function.…”

Section: Resultsmentioning

confidence: 99%

Fermi–Dirac statistics in correlation between electronic entropy and spatial confinement of liquid crystal-perovskite nanohybrids

Debnath,

Halder,

Saha

et al. 2024

J. Mater. Chem. C

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Section: Resultsmentioning

confidence: 99%

Fermi–Dirac statistics in correlation between electronic entropy and spatial confinement of liquid crystal-perovskite nanohybrids

Debnath,

Halder,

Saha

et al. 2024

J. Mater. Chem. C

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“…These issues, have been widely discussed in previous works [28][29][30][31][32][33], in which we proposed the following expressions for Shannon's entropy defined in terms of the electron density in position and momentum spaces,…”

Section: Some Generalities Of Shannon's Entropymentioning

confidence: 99%

“…In this regard, in previous work, we showed that there is a link between Shannon's entropy, Eq. ( 13), and chemical hardness [34].…”

Section: Some Generalities Of Shannon's Entropymentioning

confidence: 99%

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New insights on philicity through shannon’s entropy

Flores-Gallegos

Morales-Bayuelo

2023

Preprint

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This manuscript discusses the application of Conceptual Density Functional Theory (DFT) to understand chemical reactivity and site selectivity in molecular systems. It involves global chemical reactivity indices such as chemical potential, global hardness, global softness, electronegativity, and electrophilicity. Fukui Function (FF) and local softness are also explored for probing local reactivity and site selectivity. The concept of electrophilicity and its relation to the Fukui functions is discussed. In this vein, this work proposes to study the `philicity' concept and explore its relationship with Shannon's entropy, which is a measure of electron interactions in quantum chemistry. In this order of ideas, this work establish a relationship between philicity and Shannon's entropy and discuss how this can provide insights into chemical reactivity and the susceptibility of a molecule to react. Numerical results are presented for a set of molecules, and a comparison is made between the proposed philicity concept and well-known hardness indices. It is shown that philicity and hardness exhibit similar trends, suggesting that philicity can be a useful descriptor for chemical reactivity. Graphical representations of the electron density distribution, Molecular Electrostatic Potential (MEP), and Laplacian of the electron density for selected molecules are also provided to support the discussion. The numerical results and graphical representations demonstrate the potential usefulness of our proposal as a descriptor for predicting chemical reactivity trends in molecules.

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“…( 1), the basis set employed in all calculations was 6-31G, to calculate the redundancy of each molecule we used Eq. (11) with Löwdin occupation numbers. All calculations of these molecules were performed with Gaussian 09 [18], these results are shown in section 3.…”

Section: Computational Detailsmentioning

confidence: 99%

The redundancy as a possible measure of electron correlation

Flores-Gallegos,

Gómez-Damián

2023

Preprint

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In this work, we applied a concept of information theory that has virtually not been applied to the field of theoretical chemistry, which is redundancy. Redundancy, is a concept that is related to repetition, for example, in the transmission of information, the redundancy consists of repeating certain parts of a message in order to avoid the corruption of information. In this work, we applied the concept of redundancy to a large set of molecules and to a simple chemical reaction, our results suggest that redundancy can be used as a measure of the electron correlation phenomenon.

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An approach to local electron energy in atoms through Rényi’s entropy

Cited by 6 publications

References 27 publications

Fermi–Dirac statistics in correlation between electronic entropy and spatial confinement of liquid crystal-perovskite nanohybrids

Fermi–Dirac statistics in correlation between electronic entropy and spatial confinement of liquid crystal-perovskite nanohybrids

New insights on philicity through shannon’s entropy

The redundancy as a possible measure of electron correlation

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