Theoretical design of high-spin organic molecules with two-center, three-electron spin-containing units

✍ Scribed by Jingping Zhang; Paul M. Lahti; Rongshun Wang

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 98 KB
• Volume: 12
• Category: Article
• ISSN: 0894-3230
• DOI: 10.1002/(sici)1099-1395(199901)12:1<53::aid-poc89>3.0.co;2-q

✦ Synopsis

A series of potentially stable high-spin molecules based on m-phenylene and/or s-triazine ferromagnetic connectivity coupling units and two-atom three-electron spin centers thioaminyl (-N Á -S)-and/ or hydrazyl (-N Á -N`) were computationally investigated as novel magnetic material building blocks, using the semiempirical AM1-CI molecular orbital plus configuration interaction (CI) method. Oligoradicals based on these structural units were investigated for various both cyclic and linear connectivities in order to determine the effects of structural variation on the high-spin state preference.