CASSCF and CASPT2 calculations of hole-doped amines with triplet carbene groups. Possibilities of high-Tc organic ferrimagnets

✍ Scribed by S. Yamanaka; M. Okumura; H. Nagao; K. Yamaguchi

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 487 KB
• Volume: 233
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)01408-n

✦ Synopsis

Ab initio CASSCF and CASPT2 calculations were carried out for hole-doped amines with triplet carbene groups such as monocations of bis (methylene) and tris (methylene) amines in order to confirm previous spin polarization (SP) and delocalization (SD) rules for ion-radicals. The ground states for the hole-doped bis(methylene) and tris(methylene) amines were calculated to be quartet and sextet, respectively. The low (LS)-and high (HS)-spin crossover occurred upon hole doping, being consistent with the SD rules. Implications of the calculated results are discussed in relation to possibilities of organic ferri-and ferro-magnets composed of CT complexes with radical substituents.