Absolute electronegativity and hardness correlated with molecular orbital theory
TLDR
The concepts of absolute electronegativity, chi, and absolute hardness, eta, are incorporated into molecular orbital theory and useful correlations can now be made between chemical behavior, visible-UV absorption spectra, optical polarizability, ionization potentials, and electron affinities.Citations
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Spectroscopic investigations and quantum chemical computational study of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol.
Başak Koşar,Çiğdem Albayrak +1 more
TL;DR: The electronic structure of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol has been characterized by the B3LYP/6-31G(d) level by using density functional theory and the non-linear optical properties have been computed with the same level of theory.
Journal ArticleDOI
Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX2 compounds bent?
TL;DR: In this article, a quasi-lativistic and non-relativistic 10-valence-electron pseudopotential approach is presented for Ca, Sr, and Ba.
Journal ArticleDOI
Metallophthalocyanine-based molecular materials as catalysts for electrochemical reactions
TL;DR: In this article, the authors show that the formal potential of a metallophthalocyanine complex needs to be in a rather narrow potential window for achieving maximum activity, probably corresponding to surface coverages of an M-molecule adduct equal to 0.5.
Book ChapterDOI
Structural Aspects of Metal Liganding to Functional Groups in Proteins
TL;DR: The properties of metals that are useful in the structure and function of proteins, particularly enzymes, and the geometry of interaction of metals with the various chemical groups of proteins are emphasized and the stereochemistry of liganding of metal ions in proteins is emphasized.
References
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Journal ArticleDOI
Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.
Weitao Yang,Robert G. Parr +1 more
TL;DR: It is pointed out that the postulate that f(r) or g(epsilon F, r) determines site selectivity for metals in chemisorption and catalysis is synonymous with the recent argument by Falicov and Somorjai that such selectivity is determined by low-energy density fluctuations.
Journal ArticleDOI
Symmetry rules for chemical reactions
TL;DR: The symmetry properties of molecular orbitals and of reaction coordinates can be used to decide on the feasibility of selected chemical reaction mechanisms as mentioned in this paper, where reaction paths are shown to have a large energy barrier and are said to be "forbidden by orbital symmetry".
Book ChapterDOI
Electronic Spectra of Polyatomic Molecules
B. P. Straughan,S. Walker +1 more
TL;DR: In this article, the analysis of high-resolution electronic spectra of diatomic molecules where the electronic transition also involved simultaneous changes in vibrational and rotational quantum numbers was discussed. But the analysis was restricted to the case of small molecules, and the results were used to test qualitative and quantitative theories of bonding and molecular structure.
Related Papers (5)
Absolute hardness: companion parameter to absolute electronegativity
Robert G. Parr,Ralph G. Pearson +1 more