Doped polycyclic aromatic hydrocarbons as building blocks for nanoelectronics: a theoretical study

P. Dral; M. Kivala; Tim Clark

doi:10.1021/jo3018395

Doped polycyclic aromatic hydrocarbons as building blocks for nanoelectronics: a theoretical study

P. Dral, M. Kivala, Tim Clark

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	1894-1902
Number of pages	9
Journal	The Journal of Organic Chemistry
Volume	78
Issue number	5
DOIs	https://doi.org/10.1021/jo3018395
Publication status	Published - 1 Mar 2013

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title = "Doped polycyclic aromatic hydrocarbons as building blocks for nanoelectronics: a theoretical study",

abstract = "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.",

author = "P. Dral and M. Kivala and Tim Clark",

year = "2013",

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N2 - 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.

AB - 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.

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JO - The Journal of Organic Chemistry

JF - The Journal of Organic Chemistry

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Doped polycyclic aromatic hydrocarbons as building blocks for nanoelectronics: a theoretical study

Abstract

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