Topological dependence of ferromagnetic coupling strength in some π-conjugated radicals

✍ Scribed by Shuhua Li; Jing Ma; Yuansheng Jiang

• Book ID: 103031332
• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 504 KB
• Volume: 246
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)01109-m

✦ Synopsis

The Lanczos method has been employed to solve the semi-empirical valence bond model exactly for a series of organic di-and poly-radicals of benzenoid type of up to 18 IT electrons. The calculated energy gaps between the high-spin ground and first excited states have been applied to gain some insight into the topological dependence of the strength of ferromagnetic spin coupling in these molecules.