Electronic and Magnetic Characteristics of Polycyclic Aromatic Hydrocarbons with Factorizable Kekule Structure Counts

被引：20

作者：

Aihara, Jun-ichi ^{[1
]}

Sekine, Rika ^{[1
]}

Ishida, Toshimasa ^{[2
]}

机构：

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

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 33期

基金：

日本学术振兴会;

关键词：

BOND RESONANCE ENERGY; INDEPENDENT CHEMICAL-SHIFTS; GRAPH-THEORETICAL FORMULA; RING CURRENTS; CONJUGATED HYDROCARBONS; DELOCALIZATION INDEXES; LOCAL AROMATICITY; POLYAROMATIC HYDROCARBONS; MOLECULAR-ORBITALS; DIATROPICITY;

D O I：

10.1021/jp205292b

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 Kelcule structure count (K) for some types of polycyclic aromatic hydrocarbons (PAHs), such as fluoranthene and perylene, can be factorized into the product of those for two or more aromatic subunits. The ring-current map for these PAHs placed in a perpendicular magnetic field exhibits a substantial localization on aromatic subunits. We found that such localization of pi circulation is a characteristic of fairly small K-factorizable species in the neutral electronic state. Even in such a case, no single pi molecular orbital (pi MO) is associated with localized pi circulation. Apparent localization of pi circulation is caused by the superposition of currents induced by all occupied pi MOs. pi circulation is less localized in larger K-factorizable species.

引用

页码：9314 / 9321

页数：8

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