Synthesis, X-ray crystal structure, DFT calculation and catalytic activity of two new oxido-vanadium(V) complexes containing ONO tridentate Schiff bases

Ebrahimipour, S. Yousef; Abaszadeh, Mehdi; Castro, Jesús; Seifi, Mohammad

doi:10.1016/j.poly.2014.04.069

Cited by 66 publications

(22 citation statements)

References 37 publications

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“…Generally, the interaction energies decrease in the order, O > S > Se. There were also significant ligand-to-metal charge transfer interactions [27] which contributed to the lowering of the formal charges on the vanadium ion from +V to those observed in Table 3. The above inference confirms the relative stability of oxidovanadium(V) complexes [8] as compared to the sulfido and seleno congeners.…”

Section: Natural Bond Orbital (Nbo) Analysis Andmentioning

confidence: 98%

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Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands

Tetteh

Zugle

2017

Journal of Chemistry

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Solvent (methanol) coordinated vanadium(V) chalcogenido complexes bearing chlorido and methoxido ligands have been studied computationally by means of density functional (DFT) methods. The gas phase complexes were fully optimized using B3LYP/GEN functionals with 6-31+G * * and LANL2DZ basis sets. The optimized complexes show distorted octahedral geometries around the central vanadium atom. The ligand p -vanadium d interactions were analyzed by natural bond order (NBO) and natural population analyses (NPA). These results show strong stabilization of the V=O bond as was further confirmed by the analyses of the frontier molecular orbitals (FMOs). Second-order perturbation analyses also revealed substantial delocalization of lone pair electrons from the oxido ligand into vacant non-Lewis (Rydberg) orbitals as compared to the sulfido and seleno analogues. These results show significant ligand-to-metal charge transfer (LMCT) interactions. Full interaction map (FIM) of the reference complex confirms hydrogen bond interactions involving the methanol (O-H) and the chlorido ligand.

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Section: Natural Bond Orbital (Nbo) Analysis Andmentioning

confidence: 98%

“…NBO and second-order perturbation theory analysis of Fock Matrix provide details about the electron distribution in the various atomic and molecular orbitals and the strength of the interactions between metal ions and donor atoms [27]. From (Table 3).…”

Section: Natural Bond Orbital (Nbo) Analysis Andmentioning

confidence: 99%

Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands

Tetteh

Zugle

2017

Journal of Chemistry

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“…The HOMO and LUMO are referred to as frontier molecular orbitals (FMOs), without the prior knowledge of FMOs quantum chemistry, optical and electrical properties cannot be executed [86,87].…”

Section: Frontier Molecular Orbitalsmentioning

confidence: 99%

Theoretical and experimental studies on three new coordination complexes of Co(II), Ni(II), and Cu(II) with 2,4-dichloro-6-{(E)-[(5-chloro-2 sulfanylphenyl)imino]methyl}phenol Schiff base ligand

Kusmariya

Mishra

2015

J Mol Model

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Three mononuclear coordination complexes of Co(II), Ni(II), and Cu(II) have been synthesized from 2,4-dichloro-6-{(E)-[(5-chloro-2-sulfanylphenyl)imino]methyl}phenol ligand (H 2 L) obtained by simple condensation reaction of 3,5-dichloro-2-hydroxybenzaldehyde and 2-amino-4-chlorobenzenethiol and characterized by elemental analysis, spectral (FT-IR, electronic, and (1)H-NMR), molar conductance, thermal, SEM, PXRD, and fluorescence studies. The PXRD analysis and SEM-EDX micrographs show the crystalline nature of complexes. The domain size and the lattice strain of synthesized compounds have been determined according to Williamson-Hall plot. TG of the synthesized complexes illustrates the general decomposition pattern of the complexes. The ligand exhibits an interesting fluorescence property which is suppressed after complex formation. The Co(II) complex adopted a distorted octahedral configuration while Ni(II) and Cu(II) complexes showed square planar geometry around metal center. The geometry optimization, HOMO-LUMO, molecular electrostatic potential map (MEP), and spin density of synthesized compounds have been performed by density functional theory (DFT) method using B3LYP/6-31G and B3LYP/LANL2DZ as basis set. Graphical abstract Three new coordination complexes of Co(II), Ni(II) and Cu(II) with 2,4-dichloro-6-{(E)-[(5-chloro-2 sulfanylphenyl)imino]methyl}phenol Schiff base ligand.

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“…Density-functional theory (DFT) is a powerful method for predicting the geometry of vanadium compounds including large molecules [31][32][33][34][35][36][37]. The application of theoretical force constants to attain Cartesian representation is useful for the assumption of molecular symmetry.…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Conjoint Experimental-DFT Characterization of Some Pyrazolone Functionalized Dioxovanadium (V) Schiff Base Complexes

Mir¹,

Rc²,

Pk³

et al. 2017

J Theor Comput Sci

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Synthesis, X-ray crystal structure, DFT calculation and catalytic activity of two new oxido-vanadium(V) complexes containing ONO tridentate Schiff bases

Cited by 66 publications

References 37 publications

Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands

Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands

Theoretical and experimental studies on three new coordination complexes of Co(II), Ni(II), and Cu(II) with 2,4-dichloro-6-{(E)-[(5-chloro-2 sulfanylphenyl)imino]methyl}phenol Schiff base ligand

Synthesis and Conjoint Experimental-DFT Characterization of Some Pyrazolone Functionalized Dioxovanadium (V) Schiff Base Complexes

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