Electronic structure of higher acenes and polyacene: The perspective developed by theoretical analyses

被引：82

作者：

Bettinger, Holger F. ^{[1
]}

机构：

[1] Univ Tubingen, Inst Organ Chem, D-72076 Tubingen, Germany

来源：

PURE AND APPLIED CHEMISTRY | 2010年 / 82卷 / 04期

关键词：

electronic structure theory; oligoacene; polyacenes; polycyclic aromatic hydrocarbon; solid state; FINITE-CLUSTER CALCULATIONS; LONG CONJUGATED MOLECULES; ORGANIC SEMICONDUCTORS; CARBON SKELETONS; BOND LENGTHS; GROUND-STATE; POLYMERS; DERIVATIVES; ALTERNATION; STABILITY;

D O I：

10.1351/PAC-CON-09-10-29

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The hypothetical polymer obtained by linear annelation of benzene units, polyacene (PAC) (C(4)H(7))(n), has received considerable attention over the last 50 years. This interest is due to the unusual electronic structure that is assumed to result in usual physical properties. The review summarizes the theoretical investigations of PAC research. The most recent computational analyses available in the literature are based on density functional theory (DFT) for PAC and on the complete active space self-consistent field (CASSCF) method for oligoacenes and suggest an undistorted symmetrical structure with an antiferromagnetic (AFM) coupling of electrons.

引用

页码：905 / 915

页数：11

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