Electronic Structure Properties of Dibenzofurane and Dibenzothiophene Derivatives: Implications on Asphaltene Formation

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• 作者：I. Garc&iacute ; a-Cruz ; J. M. Mart&iacute ; nez-Magadá ; n ; R. Salcedo ; and F. Illas
• 刊名：Energy & Fuels
• 出版年：2005
• 出版时间：May 2005
• 年：2005
• 卷：19
• 期：3
• 页码：998 - 1002
• 全文大小：83K
• 年卷期：v.19,no.3(May 2005)
• ISSN：1520-5029

文摘

The electronic structure of a series of dibenzofurane and dibenzothiophene derivatives hasbeen studied by means of hybrid density functional theory. The molecular structures of thesecompounds were obtained through full geometry optimization and then characterized as potentialenergy surface minima through the pertinent vibrational analysis. The analysis of the frontierorbitals together with the study of aromaticity allows us to make predictions about the reactivityof these molecules and to compare them to the recent findings on carbazole derivatives. Sincedibenzofurane, dibenzothiophene, and carbazole are likely to be molecular moieties present incrude oil, their possible role in the formation of asphaltene-like molecules is discussed.