关于所选模型aza-[n]环状物(n=6,7,8,9)的局部芳香性:密度泛函理论研究

IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Acta Chimica Slovaca Pub Date : 2019-04-01 DOI:10.2478/acs-2019-0011
D. Cagardová, Vladimír Lukes, J. Matúska, Peter Poliak
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引用次数: 1

摘要

摘要利用密度泛函理论对所选模型氮杂环(n=6,7,8,9)及其由吡咯和苯单元组成的衍生物进行了计算研究。利用理论结构指数对中心环的局部芳香性进行了讨论和分析。根据其分子结构,最高被占据和最低未被占据分子轨道的能量分别从–5.23 eV变为–4.08 eV和从–1.97 eV变至–0.41 eV。基于B3LYP计算的最佳几何结构、分子的电子结构及其电荷传输特性,提出了含有三个或四个吡咯单元的三个平面分子作为p型半导体的潜在候选者。计算了这些潜在半导体的理想堆叠二聚体的空穴漂移迁移率,其范围为0.94 cm2·V−1·s−1至7.33 cm2·V–1·s–1。
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On local aromaticity of selected model aza-[n]circulenes (n = 6, 7, 8 and 9): Density functional theoretical study
Abstract A computational study using density functional theory is reported for selected model aza[n]circulenes (n = 6, 7, 8 and 9) and their derivatives consisting of pyrrole and benzene units. Local aromaticity of central rings was discussed and analyzed using theoretical structural indices. Depending on their molecular structures, energies of the highest occupied and lowest unoccupied molecular orbitals change from –5.23 eV to –4.08 eV and from –1.97 eV to –0.41 eV, respectively. Based on B3LYP calculated optimal geometries, electronic structure of molecules and their charge transport properties resulted in the suggestion of three planar molecules containing three or four pyrrole units as potential candidates for p-type semiconductors. Hole drift mobilities for ideal stacked dimers of these potential semiconductors were calculated and they range from 0.94 cm2·V−1·s−1 to 7.33 cm2·V−1·s−1.
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Acta Chimica Slovaca
Acta Chimica Slovaca CHEMISTRY, MULTIDISCIPLINARY-
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