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Electronegativity

About: Electronegativity is a(n) research topic. Over the lifetime, 4258 publication(s) have been published within this topic receiving 181927 citation(s). The topic is also known as: electron negativity.

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Journal ArticleDOI: 10.1107/S0567739476001551
Abstract: The effective ionic radii of Shannon & Prewitt [Acta Cryst. (1969), B25, 925-945] are revised to include more unusual oxidation states and coordinations. Revisions are based on new structural data, empirical bond strength-bond length relationships, and plots of (1) radii vs volume, (2) radii vs coordination number, and (3) radii vs oxidation state. Factors which affect radii additivity are polyhedral distortion, partial occupancy of cation sites, covalence, and metallic character. Mean Nb5+-O and Mo6+-O octahedral distances are linearly dependent on distortion. A decrease in cation occupancy increases mean Li+-O, Na+-O, and Ag+-O distances in a predictable manner. Covalence strongly shortens Fe2+-X, Co2+-X, Ni2+-X, Mn2+-X, Cu+-X, Ag+-X, and M-H- bonds as the electronegativity of X or M decreases. Smaller effects are seen for Zn2+-X, Cd2+-X, In2+-X, pb2+-X, and TI+-X. Bonds with delocalized electrons and therefore metallic character, e.g. Sm-S, V-S, and Re-O, are significantly shorter than similar bonds with localized electrons.

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Topics: Ionic radius (55%), Lanthanide contraction (53%), Electronegativity (51%)

46,405 Citations


Journal ArticleDOI: 10.1016/0040-4020(80)80168-2
Johann Gasteiger1, Mario Marsili1Institutions (1)
01 Jan 1980-Tetrahedron
Abstract: A method is presented for the rapid calculation of atomic charges in σ-bonded and nonconjugated π-systems. Atoms are characterized by their orbital electronegativities. In the calculation only the connectivities of the atoms are considered. Thus only the topology of a molecule is of importance. Through an iterative procedure partial equalization of orbital electronegativity is obtained. Excellent correlations of the atomic charges with core electron binding energies and with acidity constants are observed. This establishes their value in predicting experimental data.

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Topics: Non-bonding orbital (61%), Electronegativity (55%), Core electron (50%)

3,391 Citations


Journal ArticleDOI: 10.2138/AM-2000-0416
Yong Xu1, Martin A.A. Schoonen1Institutions (1)
Abstract: The absolute energy positions of conduction and valence band edges were compiled for about 50 each semiconducting metal oxide and metal sulfide minerals. The relationships between energy levels at mineral semiconductor-electrolyte interfaces and the activities of these minerals as a catalyst or photocatalyst in aqueous redox reactions are reviewed. The compilation of band edge energies is based on experimental flatband potential data and complementary empirical calculations from electronegativities of constituent elements. Whereas most metal oxide semiconductors have valence band edges 1 to 3 eV below the H2O oxidation potential (relative to absolute vacuum scale), energies for conduction band edges are close to, or lower than, the H2O reduction potential. These oxide minerals are strong photo-oxidation catalysts in aqueous solutions, but are limited in their reducing power. Non-transition metal sulfides generally have higher conduction and valence band edge energies than metal oxides; therefore, valence band holes in non-transition metal sulfides are less oxidizing, but conduction band electrons are exceedingly reducing. Most transition-metal sulfides, however, are characterized by small band gaps (<1 eV) and band edges situated within or close to the H2O stability potentials. Hence, both the oxidizing power of the valence band holes and the reducing power of the conduction band electrons are lower than those of non-transition metal sulfides.

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Topics: Band gap (72%), Semimetal (70%), Direct and indirect band gaps (67%) ...read more

2,731 Citations


Journal ArticleDOI: 10.1063/1.436185
Abstract: Precision is given to the concept of electronegativity. It is the negative of the chemical potential (the Lagrange multiplier for the normalization constraint) in the Hohenberg–Kohn density functional theory of the ground state: χ=−μ=−(∂E/∂N)v. Electronegativity is constant throughout an atom or molecule, and constant from orbital to orbital within an atom or molecule. Definitions are given of the concepts of an atom in a molecule and of a valence state of an atom in a molecule, and it is shown how valence‐state electronegativity differences drive charge transfers on molecule formation. An equation of Gibbs–Duhem type is given for the change of electronegativity from one situation to another, and some discussion is given of certain relations among energy components discovered by Fraga.

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Topics: Formal charge (68%), Electronegativity (61%), Density functional theory (51%) ...read more

2,279 Citations


Open accessJournal ArticleDOI: 10.1002/SIA.1984
Abstract: Ferrous (Fe2+) and ferric (Fe3+) compounds were investigated by XPS to determine the usefulness of calculated multiplet peaks to fit high-resolution iron 2p3/2 spectra from high-spin compounds. The multiplets were found to fit most spectra well, particularly when contributions attributed to surface peaks and shake-up satellites were included. This information was useful for fitting of the complex Fe 2p3/2 spectra for Fe3O4 where both Fe2+ and Fe3+ species are present. It was found that as the ionic bond character of the iron —ligand bond increased, the binding energy associated with either the ferrous or ferric 2p3/2 photoelectron peak also increased. This was determined to be due to the decrease in shielding of the iron cation by the more increasingly electronegative ligands. It was also observed that the difference in energy between a high-spin iron 2p3/2 peak and its corresponding shake-up satellite peak increased as the electronegativity of the ligand increased. The extrinsic loss spectra for ion oxides are also reported; these are as characteristic of each species as are the photoelectron peaks. Copyright © 2004 John Wiley & Sons, Ltd.

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  • Figure 1. Most intense GS multiplet peaks calculated for high-spin Fe3C (a) and Fe2C (b) compounds. Component information for each of the multiplets came from a digitized reproduction of the graphs found in the original paper.3 The linewidth used to fit the Fe3C data was 1.1 eV, whereas a linewidth of 1.3 eV was required to fit the Fe2C data. The
    Figure 1. Most intense GS multiplet peaks calculated for high-spin Fe3C (a) and Fe2C (b) compounds. Component information for each of the multiplets came from a digitized reproduction of the graphs found in the original paper.3 The linewidth used to fit the Fe3C data was 1.1 eV, whereas a linewidth of 1.3 eV was required to fit the Fe2C data. The
  • Figure 2. Shirley background-subtracted Fe 2p3/2 spectra of ˛-Fe2O3 (a), -Fe2O3 (b), ˛-FeOOH (c) and -FeOOH (d).
    Figure 2. Shirley background-subtracted Fe 2p3/2 spectra of ˛-Fe2O3 (a), -Fe2O3 (b), ˛-FeOOH (c) and -FeOOH (d).
  • Figure 3. Background-subtracted Fe 2p3/2 spectra from FeBr3 (a), FeCl3 (b) and FeF3 (c).
    Figure 3. Background-subtracted Fe 2p3/2 spectra from FeBr3 (a), FeCl3 (b) and FeF3 (c).
  • Figure 4. The XPS Fe 2p3/2 background-subtracted spectra from FeBr2 (a), FeCl2 (b), FeF2 (c), FeSO4 (d) and Fe1.1O (e).
    Figure 4. The XPS Fe 2p3/2 background-subtracted spectra from FeBr2 (a), FeCl2 (b), FeF2 (c), FeSO4 (d) and Fe1.1O (e).
  • Table 2. The Fe 2p3/2 and ligand peak centre of gravities (CG) determined for all high- and low-spin compounds examined, as well as the satellite 2p3/2 CG energy separations found for the high-spin compounds
    Table 2. The Fe 2p3/2 and ligand peak centre of gravities (CG) determined for all high- and low-spin compounds examined, as well as the satellite 2p3/2 CG energy separations found for the high-spin compounds
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Topics: Ferric (61%), Ferrous (56%), Ionic bonding (52%) ...read more

2,126 Citations


Performance
Metrics
No. of papers in the topic in previous years
YearPapers
20228
2021176
2020156
2019148
2018143
2017134

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Topic's top 5 most impactful authors

Paul Geerlings

22 papers, 956 citations

Peter Politzer

16 papers, 3.6K citations

Jane S. Murray

12 papers, 3.1K citations

Mihai V. Putz

11 papers, 306 citations

Dongfeng Xue

10 papers, 588 citations

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