Density functional theory studies on molecular geometry, spectroscopy, HOMO-LUMO and reactivity descriptors of titanium(IV) and oxidozirconium(IV) complexes of phenylacetohydroxamic acid.

The molecular geometry of new titanium(IV) and oxidozirconium(IV) phenylacetohydroxamate complexes [TiCl (L1) ] (I) and [ZrO(L1) ] (II) (where L1 = Potassium phenylacetohydroxamate = C H CH 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 coordination). The TiO/ZrO bond lengths in complexes are suggestive of weak coordination through (carbonyl CO) and strong covalent (hydroxamic NO) bonding of the ligand.

DFT calculations on molecular structures, HOMO-LUMO study, reactivity descriptors and spectral analyses of newly synthesized diorganotin(IV) 2-chloridophenylacetohydroxamate complexes.

The gas-phase-optimized geometry of newly synthesized and characterized diorganotin(IV) 2-chloridophenylacetohydroxamate complexes of composition [Me Sn(HL) ] (I) and [n-Bu Sn(HL) ] (II) (where KHL = potassium 2-chloridophenylacetohydroxamate (2-ClPhAHK); [Me Sn(2-ClC H CH CONHO) ] (I) and [n-Bu Sn(2-ClC H CH CONHO) ] (II) computed by B3LYP/6-311++G(d,p) method has shown these to be distorted octahedral. Bonding through carbonyl and hydroxamic oxygen atoms (O, O coordination) has been inferred from a comparison of computed important bond lengths (CO, CN, and NO) of complexes with that of free ligand. The SnO bond lengths in complexes are suggestive of weak coordinate (through carbonyl CO) and strong covalent (through hydroxamic NO) bonding of the ligand.