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

Resultado de la investigación: Article

5 Citas (Scopus)

Resumen

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.

Idioma originalEnglish
Páginas (desde-hasta)354-362
Número de páginas9
PublicaciónChemical Physics Letters
Volumen685
DOI
EstadoPublished - 1 oct 2017

Huella dactilar

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

ASJC Scopus subject areas

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

Citar esto

@article{b0c52bd92cc442bbaa18117136205241,
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",
year = "2017",
month = "10",
day = "1",
doi = "10.1016/j.cplett.2017.07.058",
language = "English",
volume = "685",
pages = "354--362",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

TY - JOUR

T1 - Exploring the geometrical and optical properties of neutral rhenium (I) tricarbonyl complex of 1,10-phenanthroline-5,6-diol using relativistic methods

AU - Carreño, Alexander

AU - Solís-Céspedes, Eduardo

AU - Páez-Hernández, Dayán

AU - Arratia-Pérez, Ramiro

PY - 2017/10/1

Y1 - 2017/10/1

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.

KW - 1,10-phenanthroline-5,6-diol

KW - fac-rhenium tricarbonyl

KW - Spin-Orbit DFT

UR - http://www.scopus.com/inward/record.url?scp=85026799178&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2017.07.058

DO - 10.1016/j.cplett.2017.07.058

M3 - Article

AN - SCOPUS:85026799178

VL - 685

SP - 354

EP - 362

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -