Substituents effect on the electronic structure and molecular properties of bis[organohydrazido(2-)] molybdenum(VI) complexes

Eduardo Schott, Ximena Zarate, Desmond MacLeod-Carey, Ramiro Arratia-Perez, Carlos Bustos

Resultado de la investigación: Article

2 Citas (Scopus)

Resumen

Two related families of molybdenum complexes of the form [MoBr 2L(NNR1R2)2], where L= 2,20-bipyridine (bipy) or ortho-phenanthroline (o-phen) and NNR 1R2 = N, N substituted hydrazido(2-) ligands where R1 and R2 correspond to methyl and/or phenyl groups. The derivatives have been fully theoretically characterized, carrying on the geometrical characterization of molecular structure, energy decomposition analysis (EDA) and calculation of the absorption spectra using TD-DFT. The study has been performed using Density Functional Theory (DFT), using LDA and GGA(PW91 and BP86) functionals, with the TZP slater type basis set. We found that the complexes are isostructural, have a very similar orbital composition and also show very similar energy values for the frontier molecular orbitals (FMO), except incase of the LUMO+1 which exhibit a special behaviour. The calculated excitations energies are in agreement with the previously reported experimental data. Due to the good agreement between the experimental and theoretical report, a proposal of not yet synthesized complexes was performed.

Idioma originalEnglish
Páginas (desde-hasta)27-32
Número de páginas6
PublicaciónPolyhedron
Volumen61
DOI
EstadoPublished - 2013

Huella dactilar

Molybdenum
molecular properties
Electronic structure
molybdenum
Density functional theory
electronic structure
Excitation energy
Molecular orbitals
Molecular structure
density functional theory
Absorption spectra
Ligands
Derivatives
Decomposition
functionals
energy
proposals
molecular orbitals
molecular structure
Chemical analysis

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Materials Chemistry
  • Physical and Theoretical Chemistry

Citar esto

Schott, Eduardo ; Zarate, Ximena ; MacLeod-Carey, Desmond ; Arratia-Perez, Ramiro ; Bustos, Carlos. / Substituents effect on the electronic structure and molecular properties of bis[organohydrazido(2-)] molybdenum(VI) complexes. En: Polyhedron. 2013 ; Vol. 61. pp. 27-32.
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abstract = "Two related families of molybdenum complexes of the form [MoBr 2L(NNR1R2)2], where L= 2,20-bipyridine (bipy) or ortho-phenanthroline (o-phen) and NNR 1R2 = N, N substituted hydrazido(2-) ligands where R1 and R2 correspond to methyl and/or phenyl groups. The derivatives have been fully theoretically characterized, carrying on the geometrical characterization of molecular structure, energy decomposition analysis (EDA) and calculation of the absorption spectra using TD-DFT. The study has been performed using Density Functional Theory (DFT), using LDA and GGA(PW91 and BP86) functionals, with the TZP slater type basis set. We found that the complexes are isostructural, have a very similar orbital composition and also show very similar energy values for the frontier molecular orbitals (FMO), except incase of the LUMO+1 which exhibit a special behaviour. The calculated excitations energies are in agreement with the previously reported experimental data. Due to the good agreement between the experimental and theoretical report, a proposal of not yet synthesized complexes was performed.",
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author = "Eduardo Schott and Ximena Zarate and Desmond MacLeod-Carey and Ramiro Arratia-Perez and Carlos Bustos",
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Substituents effect on the electronic structure and molecular properties of bis[organohydrazido(2-)] molybdenum(VI) complexes. / Schott, Eduardo; Zarate, Ximena; MacLeod-Carey, Desmond; Arratia-Perez, Ramiro; Bustos, Carlos.

En: Polyhedron, Vol. 61, 2013, p. 27-32.

Resultado de la investigación: Article

TY - JOUR

T1 - Substituents effect on the electronic structure and molecular properties of bis[organohydrazido(2-)] molybdenum(VI) complexes

AU - Schott, Eduardo

AU - Zarate, Ximena

AU - MacLeod-Carey, Desmond

AU - Arratia-Perez, Ramiro

AU - Bustos, Carlos

PY - 2013

Y1 - 2013

N2 - Two related families of molybdenum complexes of the form [MoBr 2L(NNR1R2)2], where L= 2,20-bipyridine (bipy) or ortho-phenanthroline (o-phen) and NNR 1R2 = N, N substituted hydrazido(2-) ligands where R1 and R2 correspond to methyl and/or phenyl groups. The derivatives have been fully theoretically characterized, carrying on the geometrical characterization of molecular structure, energy decomposition analysis (EDA) and calculation of the absorption spectra using TD-DFT. The study has been performed using Density Functional Theory (DFT), using LDA and GGA(PW91 and BP86) functionals, with the TZP slater type basis set. We found that the complexes are isostructural, have a very similar orbital composition and also show very similar energy values for the frontier molecular orbitals (FMO), except incase of the LUMO+1 which exhibit a special behaviour. The calculated excitations energies are in agreement with the previously reported experimental data. Due to the good agreement between the experimental and theoretical report, a proposal of not yet synthesized complexes was performed.

AB - Two related families of molybdenum complexes of the form [MoBr 2L(NNR1R2)2], where L= 2,20-bipyridine (bipy) or ortho-phenanthroline (o-phen) and NNR 1R2 = N, N substituted hydrazido(2-) ligands where R1 and R2 correspond to methyl and/or phenyl groups. The derivatives have been fully theoretically characterized, carrying on the geometrical characterization of molecular structure, energy decomposition analysis (EDA) and calculation of the absorption spectra using TD-DFT. The study has been performed using Density Functional Theory (DFT), using LDA and GGA(PW91 and BP86) functionals, with the TZP slater type basis set. We found that the complexes are isostructural, have a very similar orbital composition and also show very similar energy values for the frontier molecular orbitals (FMO), except incase of the LUMO+1 which exhibit a special behaviour. The calculated excitations energies are in agreement with the previously reported experimental data. Due to the good agreement between the experimental and theoretical report, a proposal of not yet synthesized complexes was performed.

KW - 2,20-bipyridine

KW - DFT

KW - Hydrazido(2-)

KW - Molybdenum

KW - O-phenanthroline

KW - TD-DFT

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DO - 10.1016/j.poly.2013.05.022

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