4.6 Article

Electronegativity Equilibration

Related references

Note: Only part of the references are listed.
Article Chemistry, Multidisciplinary

First principles study of dense and metallic nitric sulfur hydrides

Xiaofeng Li et al.

Summary: This study identifies stable nitric sulfur hydrides at high pressure and suggests that molecular mixtures of hydrogen sulfide and ammonia could open up new routes towards hydrogen-rich high-pressure/high-temperature superconductors.

COMMUNICATIONS CHEMISTRY (2021)

Article Chemistry, Multidisciplinary

In-Situ Electronegativity and the Bridging of Chemical Bonding Concepts

Stefano Racioppi et al.

Summary: One challenge in chemistry is the plethora of often disparate models for explaining the electronic structure of molecules, with connections between chemical concepts often found to be fragile. This study presents a quantum-mechanical framework combining ideas from energy decomposition analysis, quantum chemical topology, and molecular orbital theory. Through analysis of electron energy density, the study redefines atoms in molecules, predicts inversion of electronegativity with the formation of polar bonds, and demonstrates that the electronegativity of atoms inside molecules is predictive of pK(a).

CHEMISTRY-A EUROPEAN JOURNAL (2021)

Article Chemistry, Multidisciplinary

Hard-Soft Chemistry Design Principles for Predictive Assembly of Single Molecule-Metal Junctions

Hannah E. Skipper et al.

Summary: The research focuses on building single molecule circuits using design principles derived from HSAB theory, studying factors affecting the assembly of coordination complexes containing transition metal atoms on gold electrodes. Results show that HSAB principles determine the stability and chemical selectivity trends of single molecule junctions, influencing the design of metal-containing complexes for electrical measurements on gold electrodes.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Physical

Experimental Quantum Chemistry: A Hammett-inspired Fingerprinting of Substituent Effects

Francesco Sessa et al.

Summary: The quantum mechanically calculable Q descriptor is confirmed to be a powerful tool for quantifying chemical reactivity in complex molecules, with strong correlation to experimental field effects and Hammett parameters. Models for predicting substituent effects are presented and applied, allowing fast estimation and medium-throughput screening of molecules. An experimental dataset is proposed as a benchmark for aiding the development and comparison of electronic structure analyses, specifically in chemical bonding analysis of larger molecules.

CHEMPHYSCHEM (2021)

Article Multidisciplinary Sciences

Thermochemical electronegativities of the elements

Christian Tantardini et al.

Summary: Electronegativity is a key property of the elements that plays an important role in structural chemistry and solid state chemistry and physics. The widely used thermochemical Pauling scale has drawbacks, leading the authors to propose a new thermochemical scale based on experimental dissociation energies that provides dimensionless values for electronegativity. This new scale corrects the flaws in the Pauling scale and improves the description of chemical bonding and thermochemistry.

NATURE COMMUNICATIONS (2021)

Article Chemistry, Physical

Chemical Bonding Origin of the Thermoelectric Power Factor in Half-Heusler Semiconductors

Kasper Tolborg et al.

Summary: In intermetallic semiconductors with the cubic Half-Heusler structure, strong covalent bonding between the formal cation and anion was identified, invalidating the traditional Zintl chemistry distinction. This covalence significantly affects the band structure, thermoelectric properties, and response properties of the materials, leading to improved thermoelectric properties in materials that deviate least from the Zintl concept.

CHEMISTRY OF MATERIALS (2021)

Article Chemistry, Physical

Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle

Ramon Alain Miranda-Quintana et al.

Summary: This article provides a general proof of Pearson's hard/soft acid/base principle, going beyond previous models and emphasizing the importance of correct normalization.

THEORETICAL CHEMISTRY ACCOUNTS (2021)

Article Physics, Multidisciplinary

Description of Resonant Inelastic X-Ray Scattering in Correlated Metals

Keith Gilmore et al.

Summary: This study presents a new methodology for calculating the full RIXS response of a correlated metal without bias, and verifies that the RIXS response in BaFe2As2 is dominated by direct-channel contribution, including the Raman-like response below threshold. Through first principles calculations, the indirect RIXS response is evaluated, taking into account the full periodicity of the crystal structure and full dependence on momentum transfer.

PHYSICAL REVIEW X (2021)

Article Chemistry, Multidisciplinary

Relating atomic energy, radius and electronegativity through compression

Martin Rahm et al.

Summary: Compression reveals the connection between van-der-Waals radii and electronegativity, and their relationships to the driving forces behind chemical and physical transformations.

CHEMICAL SCIENCE (2021)

Article Chemistry, Physical

Non-Bonded Radii of the Atoms Under Compression

Martin Rahm et al.

CHEMPHYSCHEM (2020)

Article Chemistry, Physical

Electronegativity equalization: taming an old problem with new tools

J. Luis Casals-Sainz et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Article Chemistry, Multidisciplinary

Squeezing All Elements in the Periodic Table: Electron Configuration and Electronegativity of the Atoms under Compression

Martin Rahm et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

Article Chemistry, Multidisciplinary

Nine questions on energy decomposition analysis

Juan Andres et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)

Article Chemistry, Physical

Influence of Anion Charge on Li Ion Diffusion in a New Solid-State Electrolyte, Li3LaI6

Zhenming Xu et al.

CHEMISTRY OF MATERIALS (2019)

Article Chemistry, Multidisciplinary

Electronegativity Seen as the Ground-State Average Valence Electron Binding Energy

Martin Rahm et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

Review Chemistry, Multidisciplinary

Energy decomposition analysis

Lili Zhao et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Article Chemistry, Multidisciplinary

A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element-Oxygen Bond of Hydroxides HnXOH

Malte Fugel et al.

CHEMISTRY-A EUROPEAN JOURNAL (2018)

Letter Chemistry, Physical

Note: Maximum hardness and minimum electrophilicity principles

Ramon Alain Miranda-Quintana et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes

Yuezhi Mao et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Chemistry, Physical

Elementary Derivation of the |Δμ| Big Is Good Rule

Ramon Alain Miranda-Quintana et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Biochemistry & Molecular Biology

Electronegativity-a perspective

Peter Politzer et al.

JOURNAL OF MOLECULAR MODELING (2018)

Article Chemistry, Physical

Accurate Electron Affinities and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach

Lindsey N. Anderson et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Multidisciplinary

CF2H, a Hydrogen Bond Donor

Chanan D. Sessler et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Chemistry, Physical

Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds

Daniel S. Levine et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Chemistry, Physical

Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions

Ka Un Lao et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Chemistry, Multidisciplinary

Distinguishing Bonds

Martin Rahm et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Review Chemistry, Multidisciplinary

Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns

Maximillian J. S. Phipps et al.

CHEMICAL SOCIETY REVIEWS (2015)

Article Chemistry, Multidisciplinary

Toward an Experimental Quantum Chemistry: Exploring a New Energy Partitioning

Martin Rahm et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

Article Spectroscopy

Can the electronegativity equalization method predict spectroscopic properties?

T. Verstraelen et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2015)

Review Chemistry, Multidisciplinary

Conceptual DFT: chemistry from the linear response function

Paul Geerlings et al.

CHEMICAL SOCIETY REVIEWS (2014)

Article Chemistry, Multidisciplinary

Electronegativity Estimator Built on QTAIM-Based Domains of the Bond Electron Density

David Ferro-Costas et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2014)

Review Chemistry, Multidisciplinary

Energy decomposition analysis

Moritz von Hopffgarten et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Physical

Average Local Ionization Energies as a Route to Intrinsic Atomic Electronegativities

Peter Politzer et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

Electrophilicity Equalization Principle

Pratim Kumar Chattaraj et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)

Article Chemistry, Physical

Energy decomposition analysis of covalent bonds and intermolecular interactions

Peifeng Su et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Review Chemistry, Physical

Enzymatic Catalysis: The Emerging Role of Conceptual Density Functional Theory

Goedele Roos et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Physical

Bond orbitals from chemical valence theory

Artur Michalak et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Review Chemistry, Physical

Conceptual DFT: the chemical relevance of higher response functions

P. Geerlings et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Chemistry, Multidisciplinary

The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons

Paul W. Ayers

JOURNAL OF MATHEMATICAL CHEMISTRY (2008)

Review Chemistry, Physical

Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

Rustarn Z. Khaliullin et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

On the electronegativity nonlocality paradox

Paul W. Ayers

THEORETICAL CHEMISTRY ACCOUNTS (2007)

Article Chemistry, Physical

One- and two-center physical space partitioning of the energy in the density functional theory

P. Salvador et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

On the foundations of chemical reactivity theory

Morrel H. Cohen et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Multidisciplinary

Pair interaction energy decomposition analysis

Dmitri G. Fedorov et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

Article Chemistry, Multidisciplinary

Understanding the Woodward-Hoffmann rules by using changes in electron density

Paul W. Ayers et al.

CHEMISTRY-A EUROPEAN JOURNAL (2007)

Article Chemistry, Multidisciplinary

Bond paths as privileged exchange channels

A. Martin Pendas et al.

CHEMISTRY-A EUROPEAN JOURNAL (2007)

Article Chemistry, Physical

A molecular energy decomposition scheme for atoms in molecules

E Francisco et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)

Article Chemistry, Physical

Interacting quantum atoms:: A correlated energy decomposition scheme based on the Quantum Theory of Atoms in Molecules

MA Blanco et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Chemistry, Multidisciplinary

A new scale of electronegativity based on absolute radii of atoms

DC Ghosh

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2005)

Article Chemistry, Physical

Perturbative perspectives on the chemical reaction prediction problem

PW Ayers et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)

Article Chemistry, Physical

Energy partitioning for fuzzy atoms

P Salvador et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Review Chemistry, Multidisciplinary

Conceptual density functional theory

P Geerlings et al.

CHEMICAL REVIEWS (2003)

Article Chemistry, Physical

Negative Fukui functions:: New insights based on electronegativity equalization

P Bultinck et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Multidisciplinary

Electronegativity from Avogadro to Pauling: II. Late nineteenth- and early twentieth-century developments

WB Jensen

JOURNAL OF CHEMICAL EDUCATION (2003)

Article Chemistry, Multidisciplinary

Resonant scattering of X rays as a probe of valence and hybridization in solids

C Dallera et al.

STRUCTURAL CHEMISTRY (2003)

Article Chemistry, Physical

The electronegativity equalization method II: Applicability of different atomic charge schemes

P Bultinck et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2002)

Review Chemistry, Organic

HSAB matching and mismatching in selective catalysis and synthesis

S Woodward

TETRAHEDRON (2002)

Review Chemistry, Multidisciplinary

Chemistry with ADF

G te Velde et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)

Article Chemistry, Multidisciplinary

Variational principles for describing chemical reactions: The Fukui function and chemical hardness revisited

PW Ayers et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)