Conformational investigation of N,N′-propylene bis(benzohydroxamamide), its oxotechnetium(v) and oxorhenium(v) complexes and determination of their reaction energies

The geometry optimizations of structures of four deprotonated forms (L4−, LH3−, LH22− and LH3−) of N,N′-propylene bis(benzohydroxamamide), (C3(BHam)2=LH4) and their oxotechnetium(v) and oxorhenium(v) complexes have been carried out using ab initio HF and DFT methods with LANL2DZ and 6-31G(d) basis sets. The protonation of various species of C3(BHam)2, L4−, LH3−, LH22− and LH3− was studied. The relative stabilities of oxotechnetium(v) and oxorhenium(v) complexes with various species of C3(BHam)2 are serially reported. The most stable epimers of the oxotechnetium(v) and oxorhenium(v) complexes are the isomers of anti-[LTcO]− and anti-[LReO]−, respectively.