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

Dral P, Kivala M, Clark T (2013)

Publication Type: Journal article

Publication year: 2013

Journal

Journal of Organic Chemistry American Chemical Society

Publisher: American Chemical Society

Book Volume: 78

Pages Range: 1894--1902

Volume: 78

Issue: 5

Journal Issue: 5

DOI: 10.1021/jo3018395

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.

Authors with CRIS profile

Pavlo Dral Computer-Chemie-Centrum Milan Kivala Lehrstuhl für Organische Chemie I Timothy Clark Computer-Chemie-Centrum

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials

How to cite

APA:

Dral, P., Kivala, M., & Clark, T. (2013). Doped polycyclic aromatic hydrocarbons as building blocks for nanoelectronics: a theoretical study. Journal of Organic Chemistry, 78(5), 1894--1902. https://dx.doi.org/10.1021/jo3018395

MLA:

Dral, Pavlo, Milan Kivala, and Timothy Clark. "Doped polycyclic aromatic hydrocarbons as building blocks for nanoelectronics: a theoretical study." Journal of Organic Chemistry 78.5 (2013): 1894--1902.

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