Scholarlink

Abstract <p>We report a quantum chemical study of the electronic structure, energy characteristics, and magnetic properties of isomeric bisphenalenyl radical derivatives with a variable number of six-membered rings in the linker (<i>n</i>&#xa0;=&#xa0;1, 3, 5). It is shown that the nature and strength of exchange spin–spin coupling between unpaired electrons depends on the type (1,2,3,5-dithiadiazolyl, 1,5-dimethyl-6-oxo-verdazyl, and 2,2,6,6-tetramethylpiperidine-1-oxyl) and the position (central part of the linker fragment or terminal bisphenalenyl atoms) of radicals, and the size of the acene skeleton. It is predicted that there are molecules manifesting exchange interactions (of different types but similar magnitudes) between four paramagnetic centers, thus exhibiting the properties of logical switchers.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Bisphenalenyl Based Heterospin Molecules: Computer Simulation

  • 期刊论文

  • 发表日期：

    2025年10月1日

查看全文
  • A. G. Starikov,
  • M. G. Chegerev,
  • A. A. Starikova,
  • V. I. Minkin

摘要

Abstract

We report a quantum chemical study of the electronic structure, energy characteristics, and magnetic properties of isomeric bisphenalenyl radical derivatives with a variable number of six-membered rings in the linker (n = 1, 3, 5). It is shown that the nature and strength of exchange spin–spin coupling between unpaired electrons depends on the type (1,2,3,5-dithiadiazolyl, 1,5-dimethyl-6-oxo-verdazyl, and 2,2,6,6-tetramethylpiperidine-1-oxyl) and the position (central part of the linker fragment or terminal bisphenalenyl atoms) of radicals, and the size of the acene skeleton. It is predicted that there are molecules manifesting exchange interactions (of different types but similar magnitudes) between four paramagnetic centers, thus exhibiting the properties of logical switchers.