Journal ArticleDOI
Molecular Orbital Theory of Orientation in Aromatic, Heteroaromatic, and Other Conjugated Molecules
TLDR
In this article, the LCAO MO treatment of the orientation problem in chemical reactions of π-electron systems is subjected to an extension in the sense that the frontier orbitals are specified according to the type of reaction.Abstract:
As to the LCAO MO treatment of the orientation problem in chemical reactions of π‐electron systems, the frontier electron concept which has been previously introduced by the authors for explaining the reactivities in aromatic hydrocarbons is subjected to an extension in the sense that the frontier orbitals are specified according to the type of reaction. Thus, fundamental postulates relating to the reactivities of π‐electron systems are set up, which are believed to include general principles involved in the mechanism of both substitution and addition of electrophilic, nucleophilic, or radical type. On the basis of these postulates it is possible to predict the position of attack in conjugated molecules in all the three types of substitution as well as addition in a consistent manner. There is a nearly perfect agreement between the theoretical conclusions and experimental results hitherto reported.read more
Citations
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Journal ArticleDOI
Role of Frontier Orbitals in Chemical Reactions
TL;DR: It can be said to be the concept by Lewis of the sharing of electrons that has given a firm basis to the electronic theory, and the electron density was a concept easily acceptable even to empirical chemists as having a tolerably realistic meaning.
Journal ArticleDOI
Kinetics and mechanism of advanced oxidation processes (AOPs) in degradation of ciprofloxacin in water
TL;DR: In this paper, the rate constants for the reaction of ciprofloxacin with several free radicals, OH, N 3 and SO 4 − as well as hydrated electrons were reported.
References
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Journal ArticleDOI
A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons
TL;DR: In this paper, the electron density at each carbon atom, of the highest occupied π−orbital in the ground state of the molecule is calculated by means of the LCAO method.
Journal ArticleDOI
The electronic structure of conjugated systems II. Unsaturated hydrocarbons and their hetero-derivatives
TL;DR: The theory of Part I (Coulson & Longuet-Higgins 1947) is applied to hydrocarbons and their hetero-derivatives in this paper and an equation relating differences in activation energy to electron densities and atom polarizabilities for a heterolytic reaction at different positions in a conjugated system.
Journal ArticleDOI
A Molecular Orbital Theory of Organic Chemistry. VI.1 Aromatic Substitution and Addition
Journal ArticleDOI
Free valence in unsaturated hydrocarbons
Journal ArticleDOI
Some Studies in Molecular Orbital Theory III. Substitution in Aromatic and Heteroaromatic Systems
TL;DR: In this article, it was shown that LCAO molecular orbital theory, when combined with first-order perturbation theory, provides a very simple procedure for estimating how far electronic effects will modify the transition state energies for substitution reactions in alternant molecules.
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