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

被引：33

作者：

Dral, Pavlo O. ^{[1
,2
]}

Kivala, Milan ^{[3
]}

Clark, Timothy ^{[1
,2
]}

机构：

[1] Univ Erlangen Nurnberg, Comp Chem Ctr, D-91052 Erlangen, Germany

[2] Univ Erlangen Nurnberg, Interdisciplinary Ctr Mol Mat, Dept Chem & Pharm, D-91052 Erlangen, Germany

[3] Univ Erlangen Nurnberg, Chair Organ Chem 1, Dept Chem & Pharm, D-91054 Erlangen, Germany

来源：

JOURNAL OF ORGANIC CHEMISTRY | 2013年 / 78卷 / 05期

关键词：

MOLECULAR-ORBITAL METHODS; INDEPENDENT CHEMICAL-SHIFTS; DENSITY-FUNCTIONAL THEORY; GAUSSIAN-TYPE BASIS; VALENCE BASIS-SETS; EXCITATION-ENERGIES; EFFICIENT IMPLEMENTATION; GEOMETRIC DERIVATIVES; GRAPHENE NANORIBBONS; PERTURBATION-THEORY;

D O I：

10.1021/jo3018395

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

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.

引用

页码：1894 / 1902

页数：9

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