Relative stability of mixed [3 + 1] Tc and Re complexes: a computational and conceptual DFT study.


A computational and conceptual density-functional study has been performed on various [3 + 1] complexes of both Re(V) and Tc(V). The fully optimized complexes chloro(3-thiapentane-1,5-dithiolato)oxorhenium(V) and chloro(3-thiapentane-1,5-dithiolato)oxotechnetium(V) show geometries that compare favorably with the X-ray data. These structures were used as a… (More)