Aromaticity of neutral and doubly charged polyacenes

被引：31

作者：

Ishida, Toshimasa ^{[2
]}

Aihara, Jun-ichi ^{[1
]}

机构：

[1] Shizuoka Univ, Dept Chem, Fac Sci, Shizuoka 4228529, Japan

[2] Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 33期

基金：

日本学术振兴会;

关键词：

BOND RESONANCE ENERGY; LOCAL AROMATICITY; KINETIC STABILITY; TOPOLOGICAL ENVIRONMENTS; BENZENOID HYDROCARBONS; STRUCTURAL ASPECTS; CHEMICAL-SHIFTS; CURRENTS; DEFINITION; CHARACTER;

D O I：

10.1039/b903815a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The aromatic character of neutral and doubly charged polyacenes was explored in terms of the harmonic oscillator model of aromaticity (HOMA) and bond resonance energy (BRE). Doubly charged species of polyacenes are different in global and local aromaticity from the neutral species. Neutral species are fairly uniform in local aromaticity, whereas doubly charged species are more aromatic in the edge rings than in the central rings. Higher polyacenes have been predicted to exist as singlet-state diradicals. It was found that these polyacene diradicals are quite similar in global and local aromaticity to the closed-shell molecular dications. The possible instability of higher polyacenes in closed-shell electronic configuration is associated with the high-lying highest occupied molecular orbital ( HOMO) that contributes little to global aromaticity.

引用

页码：7197 / 7201

页数：5

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