Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

Pablo Martín-Ramos; Pedro S. Pereira Silva; Pedro Chamorro-Posada; Manuela Ramos Silva; Bruce F. Milne; Fernando Nogueira; Jesús Martín-Gil

doi:10.1016/j.jlumin.2015.02.024

Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

Pablo Martín-Ramos, Pedro S. Pereira Silva, Pedro Chamorro-Posada, Manuela Ramos Silva, Bruce F. Milne, Fernando Nogueira, Jesús Martín-Gil

University of Coimbra

Research output: Contribution to journal › Article › peer-review

Abstract

A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac)3(bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase.

Original language	English
Pages (from-to)	41-49
Number of pages	9
Journal	Journal of Luminescence
Volume	162
Early online date	21 Feb 2015
DOIs	https://doi.org/10.1016/j.jlumin.2015.02.024
Publication status	Published - 1 Jun 2015
Externally published	Yes

Bibliographical note

Acknowledgements: The authors would like to thank Dr. M. Salvalaggio (Instituto Eni
Donegani) and Prof. Carlos Zaldo (ICMM) for their help with the ex-
citation spectrum and the lifetime measurements, respectively. P.
Martín-Ramos and P. S. Pereira da Silva acknowledge Grants for Re-
search on Energy and the Environment 2013 and FCT (Scholarship
SFRH/BPD/84173/2012), respectively, for their financial support.
CEMDRX group is grateful to Fundação para a Ciência e a Tecnologia
(FCT) for providing funds under Grant PEst-C/FIS/UI0036/2011. UVa
group acknowledges financial support of Junta de Castilla y León
through Project VA300A12-1.

Keywords

β-diketonate
Erbium(III)
MOPAC
Sparkle
TDDFT

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10.1016/j.jlumin.2015.02.024

https://www.sciencedirect.com/science/article/pii/S0022231315000964

Cite this

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title = "Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands",

abstract = "A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac)3(bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase.",

keywords = "β-diketonate, Erbium(III), MOPAC, Sparkle, TDDFT",

author = "Pablo Mart{\'i}n-Ramos and Silva, {Pedro S. Pereira} and Pedro Chamorro-Posada and Silva, {Manuela Ramos} and Milne, {Bruce F.} and Fernando Nogueira and Jes{\'u}s Mart{\'i}n-Gil",

note = "Acknowledgements: The authors would like to thank Dr. M. Salvalaggio (Instituto Eni Donegani) and Prof. Carlos Zaldo (ICMM) for their help with the ex- citation spectrum and the lifetime measurements, respectively. P. Mart{\'i}n-Ramos and P. S. Pereira da Silva acknowledge Grants for Re- search on Energy and the Environment 2013 and FCT (Scholarship SFRH/BPD/84173/2012), respectively, for their financial support. CEMDRX group is grateful to Funda{\c c}{\~a}o para a Ci{\^e}ncia e a Tecnologia (FCT) for providing funds under Grant PEst-C/FIS/UI0036/2011. UVa group acknowledges financial support of Junta de Castilla y Le{\'o}n through Project VA300A12-1.",

year = "2015",

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doi = "10.1016/j.jlumin.2015.02.024",

language = "English",

volume = "162",

pages = "41--49",

journal = "Journal of Luminescence",

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TY - JOUR

T1 - Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

AU - Martín-Ramos, Pablo

AU - Silva, Pedro S. Pereira

AU - Chamorro-Posada, Pedro

AU - Silva, Manuela Ramos

AU - Milne, Bruce F.

AU - Nogueira, Fernando

AU - Martín-Gil, Jesús

N1 - Acknowledgements: The authors would like to thank Dr. M. Salvalaggio (Instituto Eni Donegani) and Prof. Carlos Zaldo (ICMM) for their help with the ex- citation spectrum and the lifetime measurements, respectively. P. Martín-Ramos and P. S. Pereira da Silva acknowledge Grants for Re- search on Energy and the Environment 2013 and FCT (Scholarship SFRH/BPD/84173/2012), respectively, for their financial support. CEMDRX group is grateful to Fundação para a Ciência e a Tecnologia (FCT) for providing funds under Grant PEst-C/FIS/UI0036/2011. UVa group acknowledges financial support of Junta de Castilla y León through Project VA300A12-1.

PY - 2015/6/1

Y1 - 2015/6/1

N2 - A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac)3(bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase.

AB - A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac)3(bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase.

KW - β-diketonate

KW - Erbium(III)

KW - MOPAC

KW - Sparkle

KW - TDDFT

U2 - 10.1016/j.jlumin.2015.02.024

DO - 10.1016/j.jlumin.2015.02.024

M3 - Article

SN - 0022-2313

VL - 162

SP - 41

EP - 49

JO - Journal of Luminescence

JF - Journal of Luminescence

ER -

Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

Abstract

Bibliographical note

Keywords

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