Results 11 to 20 of about 31,813 (297)
Electronegativity Equilibration [PDF]
The Journal of Physical Chemistry A, 2022 Controlling the distribution of electrons in materials is the holy grail of chemistry and material science. Practical attempts at this feat are common but are often reliant on simplistic arguments based on electronegativity. One challenge is knowing when such arguments work, and which other factors may play a role.
Francesco Sessa, Martin Rahm
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“Inductive” electronegativity scale [PDF]
Journal of Molecular Structure: THEOCHEM, 1999 A new approach to the calculation of group electronegativity is introduced on the basis of previously elaborated additive models for steric and inductive effects. The newly derived 'inductive' group- electronegativities χ1 correlate well with other well-established electronegativity X scales.
Cherkasov A., Galkin V., Cherkasov R.
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Thermochemical electronegativities of the elements [PDF]
Nature Communications, 2021 Pauling’s electronegativity scale has a fundamental value and uses accessible thermochemical data, but fails at predicting the bonding behavior for several elements.
Christian Tantardini, Artem R. Oganov
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Electronegativity in Quantum Chemistry [PDF]
Russian Journal of Organic Chemistry, 2002 The possibility is discussed for determination of chemical potential (electronegativity) of an electron-nucleus system in terms of the quantum-mechanical density functional theory (DFT). The principle of complete leveling of chemical potentials of natural orbitals, formulated in the framework of DFT, cannot be regarded now as justified. The calculation
Zueva E. +3 more
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Study of electronegativity from a network perspective
Scientific ReportsUsing the undirected network from our previous paper, we constructed 5 directed networks based on 5 electronegativity scales. The direction of the edges is determined by the differences in electronegativity.
Guoyong Mao, Runzhan Liu, Ning Zhang
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Evaluation of Electronegativity Scales [PDF]
ACS Omega, 2020 Scales of electronegativity values are used by chemists to describe numerous chemical features such as chemical mechanisms, bond polarity, band gap, atomic hardness, etc. While the many scales provide similar trends, all differ in their predictive quality.
Gordon D. Sproul
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Applications of electronegativity values
, 2015 A short account of how a new practical electronegativity scale has been derived is provided. Different applications of the new electronegativity scale are described.
Lang, Peter F. +2 more
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In-Situ Electronegativity and the Bridging of Chemical Bonding Concepts [PDF]
, 2021 One challenge in chemistry is the plethora of often disparate models for rationalizing the electronic structure of molecules. Chemical concepts abound, but their connections are often frail. This work describes a quantum-mechanical framework that enables
Stefano Racioppi +5 more
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Electronegativity equilibration based on symmetry [PDF]
, 2023 A simple rule is deduced, providing new insight into the role of symmetry in determining electroneg ativity equilibrium. A bell-shaped symmetric graph has been found that interrelates atomic stress and electronegativity in heteronuclear diatomic ...
weicheng, zeng
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Quantifying Atomic Volume, Partial Charge and Electronegativity in Condensed Phases [PDF]
, 2023 The predictive and explanatory roles of atomic properties like size, charge, and electronegativity are closely linked to their definitions. However, establishing suitable definitions becomes increasingly challenging when examining atoms within materials.
Stefano, Racioppi +2 more
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