Structure and properties of non-classical polymers. Part XII: A new family of high-spin polycyclic 1-D systems

被引：7

作者：

Dietz, F ^{[1
]}

Tyutyulkov, N ^{[1
]}

机构：

[1] Univ Leipzig, Wilhelm Ostwald Inst Phys & Theoret Chem, D-04109 Leipzig, Germany

来源：

CHEMICAL PHYSICS | 1999年 / 246卷 / 1-3期

关键词：

D O I：

10.1016/S0301-0104(99)00175-5

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 magnetic properties of a new class of 1-D high-spin polycyclic aromatic polymers were studied theoretically. It was found that the electrons within the half-filled band of non-bonding MOs (NBMO) are ferromagnetically coupled. The direct (Coulomb) exchange determined by the topology of the polymers is the main component of the effective Heisenberg exchange integral. A new concept for viewing high-spin rr-systems in terms of point defects (vacancies) in quasi 1-D graphites and polycyclic hydrocarbons was developed. The NBMOs can be considered as surface or Tamm states. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：255 / 265

页数：11

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