DFT study of electron absorption and emission spectra of pyramidal LnPc(OAc) complexes of some lanthanide ions in the solid state

Jerzy Hanuza , Patrycja Godlewska , Radosław Lisiecki , Witold Ryba-Romanowski , Paweł Kadłubiński , Jadwiga Lorenc , Anna Łukowiak , Lucyna Macalik , Yuriy S. Gerasymchuk , Janina Legendziewicz


The electron absorption and emission spectra were measured for the pyramidal LnPc(OAc) complexes in the solid state and co-doped in silica glass, where Ln = Er, Eu and Ho. The theoretical electron spectra were determined from the quantum chemical DFT calculation using four approximations CAM-B3LYP/LANL2DZ, CAM-B3LYP/CC-PVDZ, B3LYP/LANL2DZ and B3LYP/CC-PVDZ. It was shown that the best agreement between the calculated and experimental structural parameters and spectroscopic data was reached for the CAM-B3LYP/LANL2DZ model. The emission spectra were measured using the excitations both in the ligand and lanthanide absorption ranges. The possibility of energy transfer between the phthalocyanine ligand and excited states of lanthanide ions was discussed. It was shown that the back energy transfer from metal states to phthalocyanine state is responsible for the observed emission of the studied complexes both in the polycrystalline state and silica glass.
Author Jerzy Hanuza (EaE / IChaFT / DBCh) - [inna]
Jerzy Hanuza,,
- Department of Bioorganic Chemistry
- inna
, Patrycja Godlewska (EaE / IChaFT / DBCh)
Patrycja Godlewska,,
- Department of Bioorganic Chemistry
, Radosław Lisiecki
Radosław Lisiecki,,
, Witold Ryba-Romanowski
Witold Ryba-Romanowski,,
, Paweł Kadłubiński
Paweł Kadłubiński,,
, Jadwiga Lorenc (EaE / IChaFT / DBCh)
Jadwiga Lorenc,,
- Department of Bioorganic Chemistry
, Anna Łukowiak
Anna Łukowiak,,
, Lucyna Macalik - Institute of Low Temperatures and Structure Research Polish Academy of Sciences (INTiBS PAN) [Polish Academy of Sciences (PAN)]
Lucyna Macalik,,
, Yuriy S. Gerasymchuk
Yuriy S. Gerasymchuk,,
, Janina Legendziewicz
Janina Legendziewicz,,
Journal seriesSpectrochimica Acta Part A : Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, (A 30 pkt)
Issue year2018
Publication size in sheets0.5
Keywords in EnglishEmission spectra, Phthalocyanine ligand, Pyramidal complexes, Quantum calculations, Solid state
ASJC Classification1607 Spectroscopy; 3105 Instrumentation; 3107 Atomic and Molecular Physics, and Optics; 1602 Analytical Chemistry
Languageen angielski
Score (nominal)30
Score sourcejournalList
Publication indicators WoS Citations = 4; Scopus SNIP (Source Normalised Impact per Paper): 2017 = 1.104; WoS Impact Factor: 2018 = 2.931 (2) - 2018=2.665 (5)
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