Exploring the geometrical and optical properties of neutral rhenium (I) tricarbonyl complex of 1,10-phenanthroline-5,6-diol using relativistic methods

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Abstract

In this contribution, we studied through experimental and relativistic DFT (R-DFT) calculations, the neutral complex fac-[Re(CO)3(1,10-phenanthroline-5,6-diol)Cl] (B1) as a potential precursor compound for designing new fluorophores suitable for confocal microscopy specially in walled cells. This work also describes via DFT calculations the electronic and spectroscopic properties of the facial (fac) and meridional (mer) isomers of this compound. The calculations shows that mer-isomer is 17.5 kcal/mol (in vacum) and 21.1 kcal/mol (when the solvent is considered) higher in energy with respect to the fac-isomer. The calculated emission spectra of B1, indicates an emission around 620 nm in acetonitrile in good agreement with the experimental reports for similar molecules. Finally, the Morokuma–Ziegler energy decomposition analysis shows a major lability for –Cl ligand which is ideal for designing new compounds replacing this ligand for another ancillary ligand suitable for biological applications.

Original languageEnglish
Pages (from-to)354-362
Number of pages9
JournalChemical Physics Letters
Volume685
DOIs
Publication statusPublished - 1 Oct 2017

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Rhenium
rhenium
Isomers
isomers
Optical properties
Ligands
optical properties
Discrete Fourier transforms
ligands
Fluorophores
Confocal microscopy
Carbon Monoxide
acetonitrile
emission spectra
microscopy
Decomposition
decomposition
Molecules
energy
cells

Keywords

  • 1,10-phenanthroline-5,6-diol
  • fac-rhenium tricarbonyl
  • Spin-Orbit DFT

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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title = "Exploring the geometrical and optical properties of neutral rhenium (I) tricarbonyl complex of 1,10-phenanthroline-5,6-diol using relativistic methods",
abstract = "In this contribution, we studied through experimental and relativistic DFT (R-DFT) calculations, the neutral complex fac-[Re(CO)3(1,10-phenanthroline-5,6-diol)Cl] (B1) as a potential precursor compound for designing new fluorophores suitable for confocal microscopy specially in walled cells. This work also describes via DFT calculations the electronic and spectroscopic properties of the facial (fac) and meridional (mer) isomers of this compound. The calculations shows that mer-isomer is 17.5 kcal/mol (in vacum) and 21.1 kcal/mol (when the solvent is considered) higher in energy with respect to the fac-isomer. The calculated emission spectra of B1, indicates an emission around 620 nm in acetonitrile in good agreement with the experimental reports for similar molecules. Finally, the Morokuma–Ziegler energy decomposition analysis shows a major lability for –Cl ligand which is ideal for designing new compounds replacing this ligand for another ancillary ligand suitable for biological applications.",
keywords = "1,10-phenanthroline-5,6-diol, fac-rhenium tricarbonyl, Spin-Orbit DFT",
author = "Alexander Carre{\~n}o and Eduardo Sol{\'i}s-C{\'e}spedes and Day{\'a}n P{\'a}ez-Hern{\'a}ndez and Ramiro Arratia-P{\'e}rez",
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AU - Carreño, Alexander

AU - Solís-Céspedes, Eduardo

AU - Páez-Hernández, Dayán

AU - Arratia-Pérez, Ramiro

PY - 2017/10/1

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N2 - In this contribution, we studied through experimental and relativistic DFT (R-DFT) calculations, the neutral complex fac-[Re(CO)3(1,10-phenanthroline-5,6-diol)Cl] (B1) as a potential precursor compound for designing new fluorophores suitable for confocal microscopy specially in walled cells. This work also describes via DFT calculations the electronic and spectroscopic properties of the facial (fac) and meridional (mer) isomers of this compound. The calculations shows that mer-isomer is 17.5 kcal/mol (in vacum) and 21.1 kcal/mol (when the solvent is considered) higher in energy with respect to the fac-isomer. The calculated emission spectra of B1, indicates an emission around 620 nm in acetonitrile in good agreement with the experimental reports for similar molecules. Finally, the Morokuma–Ziegler energy decomposition analysis shows a major lability for –Cl ligand which is ideal for designing new compounds replacing this ligand for another ancillary ligand suitable for biological applications.

AB - In this contribution, we studied through experimental and relativistic DFT (R-DFT) calculations, the neutral complex fac-[Re(CO)3(1,10-phenanthroline-5,6-diol)Cl] (B1) as a potential precursor compound for designing new fluorophores suitable for confocal microscopy specially in walled cells. This work also describes via DFT calculations the electronic and spectroscopic properties of the facial (fac) and meridional (mer) isomers of this compound. The calculations shows that mer-isomer is 17.5 kcal/mol (in vacum) and 21.1 kcal/mol (when the solvent is considered) higher in energy with respect to the fac-isomer. The calculated emission spectra of B1, indicates an emission around 620 nm in acetonitrile in good agreement with the experimental reports for similar molecules. Finally, the Morokuma–Ziegler energy decomposition analysis shows a major lability for –Cl ligand which is ideal for designing new compounds replacing this ligand for another ancillary ligand suitable for biological applications.

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