Journal ArticleDOI
Electrostatic potentials of amine nitrogens as a measure of the total electron-attracting tendencies of substituents
Jane S. Murray,Peter Politzer +1 more
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TLDR
In this paper, a direct computational means for obtaining a measure of a substituent's total electron-attracting tendency is presented; it involves the calculation of ab initio SCF molecular orbital wavefunctions and electrostatic potentials of substituted amines.About:
This article is published in Chemical Physics Letters.The article was published on 1988-11-18. It has received 75 citations till now. The article focuses on the topics: Ab initio & Gaussian orbital.read more
Citations
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Journal ArticleDOI
Quantifying the electronic effect of substituted phosphine ligands via molecular electrostatic potential.
TL;DR: Values of the molecular electrostatic potential minimum corresponding to the lone pair region of several substituted phosphine ligands have been determined at the DFT level and correlations suggest that V(min) is a quantitative measure of the sigma-donating ability of the phosphine.
Book ChapterDOI
Molecular Electrostatic Potentials and Chemical Reactivity
Peter Politzer,Jane S. Murray +1 more
Journal ArticleDOI
Correlations between molecular electrostatic potentials and some experimentally-based indices of reactivity
TL;DR: The key role of electrostatics plays in molecular reactive behavior is demonstrated in this paper, which surveys and further explores correlations that are found between the molecular electrostatic potential V(r) calculated by an ab initio SCF-MO approach (a gas phase property) and experimentally-based indices of reactivity (derived from solution studies).
Journal ArticleDOI
Coordination chemistry of N-tetraalkylated cyclam ligands—A status report
TL;DR: In this article, the development of the coordination chemistry of N-alkylated cyclam ligands from its inception in 1973 with the first report of tetramethylcyclam was examined.
Journal ArticleDOI
Electronegativity and the concept of charge capacity
TL;DR: In this paper, a general discussion of electronegativity and equalization is presented as background for the concept of charge capacity; the latter is the ability of an atom to absorb or yield electronic charge.
References
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Journal ArticleDOI
Molecular orbital theory of the electronic structure of organic compounds. XXVI. Geometries, energies and polarities of C4 hydrocarbons
Warren J. Hehre,John A. Pople +1 more
Journal ArticleDOI
Molecular orbital theory of the electronic structure of organic compounds. VIII. Geometries, energies, and polarities of C3 hydrocarbons
Related Papers (5)
Electronic Molecular Structure, Reactivity and Intermolecular Forces: An Euristic Interpretation by Means of Electrostatic Molecular Potentials
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Chemical applications of atomic and molecular electrostatic potentials
Peter Politzer,Donald G. Truhlar +1 more