Density functional theory studies on molecular geometry, spectroscopy, HOMO–LUMO and reactivity descriptors of titanium(IV) and oxidozirconium(IV) complexes of phenylacetohydroxamic acid
Abstract:The molecular geometry of new titanium(IV) and oxidozirconium(IV) phenylacetohydroxamate complexes [TiCl 2 (L1) 2 ] (I) and [ZrO(L1) 2 ] (II) (where L1 = Potassium phenylacetohydroxamate = C 6 H 5 CH 2 CONHOK) computed by B3LYP/6-311++G (d,p) method has shown these to be distorted octahedral and square pyramidal, respectively. A comparison of computed characteristic bond lengths (C O, C N, and N O) of complexes with that of free ligand has shown chelation through carbonyl and hydroxamic oxygen atoms (O, O coor… Show more
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