Invalidity of Simple Application of Spin-Prediction Topology Rule to Heteroatomic Pi-Conjugated Systems - 10,10’-(M-Phenylene)Diphenothiazine Dication and 10,10’,10"-(1,3,5-Benzenetriyl)Triphenothiazine Trication

Okada K; Imakura T; Oda M; Kajiwara A; Kamachi M; Sato K; Shiomi D; Takui T; Itoh K; Gherghel L; Baumgarten M

Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.306, 301-306, 1997

DOI10.1080/10587259708044580 Export Citation

Invalidity of Simple Application of Spin-Prediction Topology Rule to Heteroatomic Pi-Conjugated Systems - 10,10’-(M-Phenylene)Diphenothiazine Dication and 10,10’,10"-(1,3,5-Benzenetriyl)Triphenothiazine Trication

Okada K, Imakura T, Oda M, Kajiwara A, Kamachi M, Sato K, Shiomi D, Takui T, Itoh K, Gherghel L, Baumgarten M

Invalidity of simple application of hydrocarbon spin-prediction topology rule to heteroatomic pi-conjugated systems were exemplified for 10, 10’-(m-phenylene)diphenothiazine dication and 10,10’,10"-(1,3,5-benzenetriyl)triphenothiazine trication.

Keywords:TRANSIENT NUTATION;GROUND-STATE;M-PHENYLENE;VIOLATION