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1.
J Comput Chem ; 43(31): 2060-2071, 2022 Dec 05.
Artículo en Inglés | MEDLINE | ID: mdl-36165982

RESUMEN

The molecular geometry of new titanium(IV) and oxidozirconium(IV) phenylacetohydroxamate complexes [TiCl2 (L1)2 ] (I) and [ZrO(L1)2 ] (II) (where L1 = Potassium phenylacetohydroxamate = C6 H5 CH2 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. The magnitude of ClTiCl bond angle involving two chloride atoms is suggestive of cis-conformation at titanium metal in (I). The thermodynamic parameters Gibbs free energy, enthalpy, entropy, nuclear internal energy, constant volume heat capacity, and internal energy of ligand and complexes have been computed. From the energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the global reactivity descriptors such as ionization potential (IP), electron affinity (EA), chemical potential (µ), hardness (η), softness (S), electronegativity (χ), electrophilicity index (ω), and dipole moment have been calculated. The computed vibrational frequencies, 1 H and 13 C NMR spectra have substantiated the molecular structure of complexes. The thermal behavior of complexes has been studied by thermogravimetric techniques (TGA, DTG, and DTA) in N2 atmosphere has shown complexes are thermally stable.


Asunto(s)
Teoría Cuántica , Titanio , Cloruros , Teoría Funcional de la Densidad , Ligandos , Espectroscopía de Resonancia Magnética , Modelos Moleculares , Oxígeno , Potasio , Espectroscopía Infrarroja por Transformada de Fourier , Espectrometría Raman , Termodinámica
2.
J Comput Chem ; 40(27): 2354-2363, 2019 Oct 15.
Artículo en Inglés | MEDLINE | ID: mdl-31246313

RESUMEN

The gas-phase-optimized geometry of newly synthesized and characterized diorganotin(IV) 2-chloridophenylacetohydroxamate complexes of composition [Me2 Sn(HL)2 ] (I) and [n-Bu2 Sn(HL)2 ] (II) (where KHL = potassium 2-chloridophenylacetohydroxamate (2-ClPhAHK); [Me2 Sn(2-ClC6 H4 CH2 CONHO)2 ] (I) and [n-Bu2 Sn(2-ClC6 H4 CH2 CONHO)2 ] (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. The magnitude of CSnC bond angles involving two methyl/n-butyl groups is suggestive of cis-conformation at tin metal. The thermodynamic parameters (G, H, S, E, Cv, and U) of complexes have been computed. From the energies of frontier molecular orbitals (HOMO-LUMO), the reactivity descriptors, namely, ionization potential, electron affinity, chemical potential (µ), hardness (η), softness (S), electronegativity (χ), and electrophilicity index (ω) have been calculated. The computed vibrational frequencies and 1 H NMR chemical shifts have substantiated the molecular structure of complexes. © 2019 Wiley Periodicals, Inc.

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