A Rule to Design High Spin Molecules with Hetero spin Centers  

作　　者：ZHANG Jing-ping YANG Guang-hui WANG Rong-shun WANG Li xiang 

机构地区：[1]Department of Chemistry,Northeast Normal University a,Changchun 130024,P.R.China [2]Institute of TheoreticalChemistry.Jilin University,Changchun 130023,P.R.China [3]Changchun Institute of Applied Chemistry,Chinese Academy of Saiences,Changchu 130022,P.R.China

出　　处：《Chemical Research in Chinese Universities》1999年第4期337-342,共6页高等学校化学研究(英文版)

摘　　要：The series of biradicals with m phenylene coupling unit and hetero spin centers were calculated compared with those possessing homo 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.The series of biradicals with m phenylene coupling unit and hetero spin centers were calculated compared with those possessing homo 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.

关 键 词：AM1 CI Hetero spin center BIRADICAL High spin molecule 

分 类 号：O641[理学—物理化学]