Molecular structure and vibrational properties of pyramidal MPc+ phthalocyanine cation in InPcI and LuPc(OAc) complexes

Jerzy Hanuza , Patrycja Godlewska , Paweł Kadłubiński , Maciej Ptak , Mirosław Mączka , Y.S. Gerasymchuk , Janina Legendziewicz


Room temperature FT-IR spectra in the range 30–4000 cm−1 and FT-Raman spectra in the range 80–4000 cm−1 of indium and lutetium MPX-type phthalocyanines have been compared. The assignment of the observed bands has been accomplished on the basis of DFT chemical calculations using the B3LYP functional and its long range corrected version - CAM-B3LYP. The calculations were carried out for the indium derivative using the LANL2DZ, CC-PVDZ basis sets, i.e. the following approximations were used: B3LYP/CC-PVDZ, B3LYP/CC-PVTZ, B3LYP/LANL2DZ, CAM-B3LYP/CC-PVDZ and CAM-B3LYP/LANL2DZ. The molecular structures of these derivatives have been discussed in terms of group theory and geometry optimisation taking into account the shape and number of the bands corresponding to the stretching and bending vibrations of MN4 coordination polyhedron as well as the whole studied complex. The calculated structural parameters have been related to those from XRD studies. The usefulness of the proposed theoretical approaches in the prediction of the structural and vibrational data were analysed.
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
, Paweł Kadłubiński
Paweł Kadłubiński,,
, Maciej Ptak - Institute of Low Temperatures and Structure Research Polish Academy of Sciences (INTiBS PAN) [Polish Academy of Sciences (PAN)]
Maciej Ptak,,
, Mirosław Mączka - Institute of Low Temperatures and Structure Research Polish Academy of Sciences (INTiBS PAN) [Polish Academy of Sciences (PAN)]
Mirosław Mączka,,
, Y.S. Gerasymchuk
Y.S. Gerasymchuk,,
, Janina Legendziewicz
Janina Legendziewicz,,
Journal seriesJournal of Molecular Structure, ISSN 0022-2860, (A 20 pkt)
Issue year2017
Publication size in sheets0.55
Keywords in EnglishPhthalocyanine complexes, Indium and lutetium compounds, Raman, IR, DFT calculations
ASJC Classification1604 Inorganic Chemistry; 1605 Organic Chemistry; 1607 Spectroscopy; 1602 Analytical Chemistry
Languageen angielski
Hanuza_Godlewska_Kadlubanski_Ptak_Maczka_Gerasymchuk_Legendziewicz_Molecular_Structure.pdf 1,39 MB
Score (nominal)20
Score sourcejournalList
Publication indicators WoS Citations = 1; Scopus SNIP (Source Normalised Impact per Paper): 2016 = 0.751; WoS Impact Factor: 2017 = 2.011 (2) - 2017=1.784 (5)
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