Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study

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• 作者：Pavlo O. Dral ; Milan Kivala ; Timothy Clark
• 刊名：The Journal of Organic Chemistry
• 出版年：2013
• 出版时间：March 1, 2013
• 年：2013
• 卷：78
• 期：5
• 页码：1894-1902
• 全文大小：511K
• 年卷期：v.78,no.5(March 1, 2013)
• ISSN：1520-6904

文摘

Density functional theory (DFT) and semiempirical UHF natural orbital configuration interaction (UNO-CI) calculations are used to investigate the effect of heteroatom substitution at the central position of a model polycyclic aromatic hydrocarbon. The effects of the substitution on structure, strain, electronic and spectral properties, and aromaticity of the compounds are discussed.