Computational Study on Mössbauer Isomer Shifts of Some Organic-neptunium (IV) Complexes

Croatica Chemica Acta

Nakashima, Satoru¹  Kaneko, Masashi¹  Miyashita, Sunao¹ 

[1] Graduate School of Science, Hiroshima University, Kagamiyama, Higashi-Hiroshima, Hiroshima 739-8526, Japan

关键词: actinide chemistry;    Mössbauer isomer shifts;    relativistic DFT approach;    bond overlap population;   

DOI  :  

学科分类：化学（综合）

来源: Croatica Chemica Acta

【 摘 要 】

Relativistic DFT calculations are applied to some organo-neptunium (IV) complexes, Cp 3 Np IV X (Cp = η 5 -C 5 H 5 ; X = BH 4 , Cl, OtBu, Ph, nBu), in order to understand their bonding properties between Np and the ligands. We employ...

【 授权许可】

Unknown