Results 1 to 10 of about 28,401 (302)
Electronegativity under Confinement [PDF]
Molecules, 2021 The electronegativity concept was first formulated by Pauling in the first half of the 20th century to explain quantitatively the properties of chemical bonds between different types of atoms. Today, it is widely known that, in high-pressure regimes, the
Andrés Robles-Navarro +5 more
core +7 more sources
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
Francesco , Sessa, Martin, Rahm
core +4 more sources
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
openaire +3 more sources
Thermochemical electronegativities of the elements [PDF]
Nature Communications, 2021 AbstractElectronegativity is a key property of the elements. Being useful in rationalizing stability, structure and properties of molecules and solids, it has shaped much of the thinking in the fields of structural chemistry and solid state chemistry and physics. There are many definitions of electronegativity, which can be roughly classified as either
Christian Tantardini, Artem R. Oganov
openaire +3 more sources
'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.
Galkin V., Cherkasov A., Cherkasov R.
core +4 more sources
Learning Multidimensional Electronegativity of Selected Atom Types in Organic Molecules Using Graph Neural Networks. [PDF]
ACS OmegaElectronegativity can be considered a data-driven concept that has been widely used since Pauling proposed this property. However, updating the electronegativity based on the vast amount of high-quality experimental and computational data has been ...
Han DB, Na GS, Kim HW.
europepmc +2 more sources
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).
Zueva E. +3 more
core +4 more sources
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.
Ning Zhang, Guoyong Mao, Runzhan Liu
core +2 more sources
Simple electronegativity-based model for predicting formation of stable compounds across the periodic table. [PDF]
Nat CommunSince Linus Pauling developed the concept of electronegativity, various heuristic models have been developed to estimate the capability of chemical elements to form stable compounds.
Oganov AR, Kostenko MG.
europepmc +2 more sources
Physical interpretation of the electronegativity [PDF]
Russian Journal of Organic Chemistry, 2002 An additivity scheme of electronegativities of univalent substituents has been proposed on the basis on the Van Vleck orbital model of valence states of atoms. The electronegativity of any organic or heteroelement-containing substituent can be calculated
Zueva E. +3 more
core +4 more sources