Electronic Structure Properties of Carbazole-like Compounds:  Implications for Asphaltene Formation

Electronic Structure Properties of Carbazole-like Compounds:  Implications for Asphaltene Formation

A series of carbazole derivatives have been studied by means of ab initio density functional theory. The molecular structure of these compounds has been obtained by means of geometry optimization and characterized as potential energy surface minima. The analysis of the frontier orbitals together wit...

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2003-03, Vol.107 (10), p.1597-1603
Hauptverfasser: García-Cruz, I, Martínez-Magadán, J. M, Guadarrama, P, Salcedo, R, Illas, F
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container_title The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
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creator García-Cruz, I
Martínez-Magadán, J. M
Guadarrama, P
Salcedo, R
Illas, F
description A series of carbazole derivatives have been studied by means of ab initio density functional theory. The molecular structure of these compounds has been obtained by means of geometry optimization and characterized as potential energy surface minima. The analysis of the frontier orbitals together with the study of aromaticity permits one to make quantitative predictions about the reactivity of these molecules. This could be used to predict the influence of substituents on the chemical reactivity of carbazole-like moieties in asphaltenes.
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title Electronic Structure Properties of Carbazole-like Compounds:  Implications for Asphaltene Formation
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