Results 241 to 250 of about 60,171 (287)

Ab initio calculations, electronegativity equalisation and group electronegativity

Proceedings / Indian Academy of Sciences, 1988
A correspondence betweenab initio calculations, the principle of electronegativity equalisation and group electronegativity has been established within the framework of Mulliken population analysis. Using this we have calculated electronegativities of some 37 groups/atoms.
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Electronegativity in Quantum Chemistry

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., Galkin V., Cherkasov A., Cherkasov R.   +3 more
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Relationships between electronegativity and genotoxicity

Mutation Research/Fundamental and Molecular Mechanisms of Mutagenesis, 1995
The mean electronegativity of chemicals tested for mutagenicity, genotoxicity, clastogenicity and toxicity was determined. It was found that, as expected, chemicals with 'structural alerts' for DNA reactivity, and/or capable of inducing mutations in Salmonella and/or unscheduled DNA synthesis in hepatocytes, as a group, were significantly more ...
H S, Rosenkranz, G, Klopman
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Electronegativity:  Chemical Hardness II

The Journal of Physical Chemistry A, 1997
It has been suggested that the absolute hardness of density functional theory be identified with the chemical hardness of Pearson's principle of hard and soft acids and bases.
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Electronegative positive columns

Physics Letters A, 1967
Abstract Experiments on positive columns in low-pressure iodine vapour are described and discussed briefly. They provide evidence for the essential accuracy of some theoretical predictions about electronegative columns, and also provide some support for the suggestion that there is a connection between constriction and moving striations.
J.M. Brown, J.R.M. Coulter, K.G. Emeleus, E.W. Gray, G.A. Woolsey   +4 more
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Electronegative Plasma Structure

IEEE Transactions on Plasma Science, 2008
It is well understood that simply changing the feed gas from an electropositive to electronegative gas can result in a substantially different discharge structure. We find that the electron pressure (or energy density) can visibly vary for discharges with significant electron attachment, whereas it is much more uniform for electropositive glows.
Matthew J. Goeckner, Caleb T. Nelson, Lawrence J. Overzet   +2 more
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Group electronegativities from electronegativity equilibration Applications to organic thermochemistry

Journal of the Chemical Society, Faraday Transactions, 1998
A simple scheme for electronegativity equilibration (as opposed to equalisation) allows the electronegativity of an atom in a molecule to be expressed as a weighted harmonic mean of the prebonded electronegativities of all the atoms. Fractional atomic charges and group electronegativities can be easily calculated.
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Electronegative Gases

1983
Recent knowledge on electronegative gases essential for the effective control of the number densities of free electrons in electrically stressed gases is highlighted. This knowledge aided the discovery of new gas dielectrics and the tailoring of gas dielectric mixtures.
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Chemistry and electronegativity

International Journal of Quantum Chemistry, 1994
AbstractThis article addresses the chemical aspects of electronegativity: (1) What is its present status in the chemical community? (2) What are the necessary chemical criteria for a quantitative definition? (3) To what extent do contemporary proposals satisfy these criteria?
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Relativistic optical electronegativities

Journal of Inorganic and Nuclear Chemistry, 1974
Abstract The influence of relativistic effects on the positions of charge-transfer bands in octahedral hexahalo species is considered and it is demonstrated that in the 5d series spin-orbit contributions are frequently comparable in magnitude to the changes in spin-pairing energy which accompany a given dq → dq+1 transition.
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