A rule to design high spin molecules with hetero-spin centers


Autoria(s): Zhang JP; Yang GH; Wang RS; Wang LX
Data(s)

1999

Resumo

The series of biradicals with m-phenylene coupling unit and hetero-spin centers were calculated compared with those possessing home-spin centers using AM1-CI method. A simple rule was proposed to design high spin molecules with ferromagnetic coupling unit and hetero-spin centers. Two neutral (or charged) hetero-spin centers resulted in high spin ground state, one neutral and another charged hetero-spin centers correspond to low spin ground state. The latter was ascribed to the huge splitting of two partially occupied molecular orbitals.

Identificador

http://202.98.16.49/handle/322003/21511

http://www.irgrid.ac.cn/handle/1471x/155490

Idioma(s)

英语

Fonte

Zhang JP;Yang GH;Wang RS;Wang LX.A rule to design high spin molecules with hetero-spin centers,CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,1999,15(4):337-342

Palavras-Chave #GROUND-STATE #NITRONYL-NITROXIDE #TRIPLET #DIRADICALS #POLYRADICALS #BIRADICALS
Tipo

期刊论文