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

Abstract

The geometry optimizations of structures of four deprotonated forms (L 4−, LH 3−, LH 2 2 − and LH 3 − ) of N, N′-propylene bis(benzohydroxamamide), (C 3(BHam) 2=LH 4) 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 C 3(BHam) 2, L 4−, LH 3−, LH 2 2 − and LH 3 − was studied. The relative stabilities of oxotechnetium(v) and oxorhenium(v) complexes with various species of C 3(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.