Anomeric effect revisited: Perspective from information-theoretic approach in density functional reactivity theory

Zhou, Xia-Yu; Yu, Da‐Gang; Rong, Chunying; Tian, Laijin; Liu, Shubin

doi:10.1016/j.cplett.2017.06.048

Cited by 19 publications

(9 citation statements)

References 27 publications

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“…We can see from the figures that the fitted electronic properties based on simultaneous considering the information theoretic quantities provide a correct trend against the corresponding reference data. Similar findings have recently been observed when studying other chemical transformation and molecular properties through the IFT framework. , Our numerical results are also quantitatively consistent with the reference data, where such agreements are more pronounced for atomization energies and electron affinities.…”

Section: Resultssupporting

confidence: 91%

“…Similar findings have recently been observed when studying other chemical transformation and molecular properties through the IFT framework. 71,104 Our numerical results are also quantitatively consistent with the reference data, where such agreements are more pronounced for atomization energies and electron affinities.…”

Section: The Journal Of Physical Chemistry Asupporting

confidence: 86%

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Toward Electron Correlation and Electronic Properties from the Perspective of Information Functional Theory

Badooei

2018

J. Phys. Chem. A

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Over the last years, immense efforts have been made to apply the quantities of information theory to the electronic structure and properties of various systems. In this context, one can make use of one or many of the information theoretic quantities together to describe the total energy, its components, and other electronic properties. Such an idea is feasible through an approach so-called information functional theory, which in turn constitutes the cornerstone of the present investigation. More specifically, in this work several information theoretic quantities like Fisher information, Shannon entropy, Onicescu information energy, and Ghosh-Berkowitz-Parr entropy with the two representations of electron density and shape function are considered for reliable prediction of atomic and molecular correlation energies as well as several electronic properties such as atomization energies, electron affinities, and ionization potentials. It is shown that with more or less different accountabilities of the information theoretic quantities they can be introduced as useful descriptors for estimation of electron correlation energies for a large variety of systems including neutral atoms, cations, isoelectronic series, and molecules. This is also indeed the case for the electronic properties under study. Considering different notions of the information theoretic quantities with various scaling properties and varied physiochemical meanings about the electron density distribution, we find that instead of simulating all data using one of these quantities individually taking all of them together provides a better view for the description of correlation effects and electronic properties of systems.

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Section: Resultssupporting

confidence: 91%

Section: The Journal Of Physical Chemistry Asupporting

confidence: 86%

Toward Electron Correlation and Electronic Properties from the Perspective of Information Functional Theory

Badooei

2018

J. Phys. Chem. A

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“…Similar results have been obtained for anomic effects, cis effect, and γ‐ gauche effect, though each effect was found to have its own peculiarity.…”

Section: Recent Applicationssupporting

confidence: 82%

“…112 The electrostatic interaction was found to play the dominant role to determine the rotation barrier height, whereas the contributions from steric repulsion and quantum effects due to the exchange-correlation effect are minor yet indispensable, as shown in Figure 6. 112 Similar results have been obtained for anomic effects, 108,129,130 cis effect, 131 and γ-gauche effect, 132 though each effect was found to have its own peculiarity.…”

Section: Molecular Isomeric and Conformational Stabilitysupporting

confidence: 73%

Information‐theoretic approach in density functional theory and its recent applications to chemical problems

Rong

Wang

Zhao

et al. 2019

WIREs Comput Mol Sci

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106

116

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Using simple functionals of the electron density to appreciate and quantify molecular structure and chemical reactivity properties is a recent endeavor in density functional theory (DFT) toward the development of a new chemical reactivity theory. According to the first Hohenberg–Kohn theorem in DFT, the electron density alone should be able to determine any property in the ground state. Exchange and correlation energies are such properties, so are molecular structure and chemical reactivity, and hence they all should accurately be determined by electron density functionals. Quantities such as Shannon entropy, Fisher information, Ghosh–Berkowitz–Parr entropy, information gain, Onicescu information energy, etc., from the information‐theoretic approach are simple electron density functionals, whose analytical forms are exactly known. In this article, we demonstrate their usefulness and validity to quantify regioselectivity, stereoselectivity, and other structure and reactivity properties. We will outline the current understanding of its theoretical framework at first, and then highlight recent applications to chemical problems including isomeric and conformational stability, electrophilicity and nucleophilicity, strong covalent and weak noncovalent interactions, acidity and basicity, aromaticity and antiaromaticity, and numerous other properties. The effort of employing electron density functionals to quantify chemical concepts should open up a new door for us to ultimately develop a chemical reactivity theory using the DFT language. This article is characterized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Electronic Structure Theory > Density Functional Theory Structure and Mechanism > Molecular Structures Molecular and Statistical Mechanics > Molecular Interactions

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“…This new formulation has its own distinct physical meaning with a corresponding physical state. [8] It has been applied to a number of molecular systems and phenomena, such as conformational changes, [8][9][10][11][12][13] anomeric effect, [14][15][16] the cis-effect, [17] , etc. The results are consistent with our chemical intuition and conventional wisdom.…”

Section: Methodsmentioning

confidence: 99%

Revisiting the trapping of noble gases (He–Kr) by the triatomic H3+ and Li3+ species: a density functional reactivity theory study

Guo

et al. 2022

J Mol Model

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Small atomic clusters with exotic stability, bonding, aromaticity and reactivity properties can be made use of for various purposes. In this work, we revisit the trapping of noble gas atoms (He -Kr) by the triatomic H3 + and Li3 + species by using some analytical tools from density functional theory, conceptual density functional theory, and the information-theoretic approach. Our results showcase that though similar in geometry, H3 + and Li3 + exhibit markedly different behaviour in bonding, aromaticity, and reactivity properties after the addition of noble gas atoms. Moreover, the exchange-correlation interaction and steric effect are key energy components in stablizing the clusters. This study also finds that the origin of the molecular stability of these species is due to the spatial delocalization of the electron density distribution. Our work provides an additional arsenal towards better understanding of small atomic clusters capturing noble gases.

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Anomeric effect revisited: Perspective from information-theoretic approach in density functional reactivity theory

Cited by 19 publications

References 27 publications

Toward Electron Correlation and Electronic Properties from the Perspective of Information Functional Theory

Toward Electron Correlation and Electronic Properties from the Perspective of Information Functional Theory

Information‐theoretic approach in density functional theory and its recent applications to chemical problems

Revisiting the trapping of noble gases (He–Kr) by the triatomic H3+ and Li3+ species: a density functional reactivity theory study

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