Spectroscopic characterization of non-covalent CuPc-GO system. Experiment and theory

Łukasz Gajda , Teobald Kupka , Artur Małolepszy , Leszek Stobiński , Aneta Buczek , Małgorzata A. Broda , Roman Wrzalik

Abstract

In this study we report on UV-vis, IR and Raman studies of non-covalent copper phthalocyanine (CuPc) – flake graphene oxide (GO) complex in water and in the solid phase. Experimental results were supported by molecular modeling of structure, electronic and vibrational parameters for free CuPc and its 1 : 1 complexes with water, benzene, phenol, neutral and deprotonated benzoic acid. HOMO-LUMO gaps for these complexes were calculated and compared with data derived from the absorption edge of Q-band in the recorded UV-vis spectra for free CuPc and its adduct with GO in water. Small but non-negligible changes in position of spectral bands observed as result of CuPc interaction with GO were consistent with theoretical models predicted by density functional theory (DFT). Both the observed spectroscopic changes and theoretical shifts of spectral bands supported a direct interaction between CuPc and GO. The interaction site of CuPc was copper ion - small molecules were bound preferably to Cu2+ and its vicinity as an additional axial ligand forming a kind of T-shaped structure. In case of benzene and phenol sandwich type complexes were formed.
Author Łukasz Gajda
Łukasz Gajda,,
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, Teobald Kupka
Teobald Kupka,,
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, Artur Małolepszy (FCPE / DSP)
Artur Małolepszy,,
- Department of Separation Processes
, Leszek Stobiński (FCPE / GL)
Leszek Stobiński,,
- WUT Grafen Laboratory
, Aneta Buczek
Aneta Buczek,,
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, Małgorzata A. Broda
Małgorzata A. Broda,,
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, Roman Wrzalik
Roman Wrzalik,,
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Journal seriesMaterials Chemistry and Physics, ISSN 0254-0584, (A 30 pkt)
Issue year2019
Vol231
Pages301-310
Publication size in sheets0.5
Keywords in EnglishCuPc-GO, non-covalent complex, UV-VIS, IR, Raman spectroscopy, Eg, molecular modeling
ASJC Classification3104 Condensed Matter Physics; 2500 General Materials Science
DOIDOI:10.1016/j.matchemphys.2019.04.033
URL https://pdf.sciencedirectassets.com/271571/1-s2.0-S0254058419X00073/1-s2.0-S0254058419303293/main.pdf?x-amz-security-token=AgoJb3JpZ2luX2VjEML%2F%2F%2F%2F%2F%2F%2F%2F%2F%2FwEaCXVzLWVhc3QtMSJHMEUCIEZ3hfOTpj0UX0Q02G5am65wm22uj2dnRaCdjvAFCpzzAiEAoIyNBYkpmG73wjn7Yn0JUvh7nhhz2i9K%2BbmKWerrwi0q4wMIu%2F%2F%2F%2F%2F%2F%2F%2F%2F%2F%2FARACGgwwNTkwMDM1NDY4NjUiDIHArts4yqqiRcRBxSq3A1ajQ1IFMwv2MUE75XGVAwN1CqMuGG5SO%2Bh0uDdKzQb7OZ6b3S70%2FzmApWjbqJOduisUHZ12F7DQ6HF48XqdbZ%2F0%2FZX%2BS6brkxERDodjq4HwaEdPVMUvrf2mLR%2BCox5d19dxA9wCFp0l42I5G%2FkP2mV6SdMmBJ7Z1ylbuItAXIRg4n%2BZPMzQ5WW6xxaAyKpjLpaRR3juZMw9ujtt%2B55z7vdUe4FGvpzhlwUnxwOsHGPudOD71w%2FYvW0jS4Z6SjosF9v9%2BAMEB5U9CmXHCsMI415xxSUGN2wW5E1TD1c8BzbGvUb0qGoN3kQhW1bZFv998cyJY5cOZyWl3nEA8V7tM4mJdsOZAm%2B5A6oh%2F44LUiOLF33SNx07l5cYU%2F76uV1yixyD8U4J%2F8mU%2FehsCJw6tkzUByfAXLmfsxjigCUxcVOwr%2FqTlz3v6qg8CKqsVUzh3HIU6TZ%2FyKO0n3KoqNSXXyyMlOhjh5mdIXxgZo5IHA6GRy530kUXgu%2F1cdqZpnJdkDZxPIeBvEnBY1XQ%2BNY4gMP9OGLhpaGzvZlanRc3c2hCdttBMECG37iczEjRvXcu4dAqk2YBAoEwtPrk5gU6tAGjveIGbvaalhvte4eLzZRXCMYCog6QUcI5kRv1YtjgqrPpxB59Z3AaMVp0pcdEqcVdFrZwe1SUYODrYJP1LDcCZ%2BzLV0kFL0s1t1YuwG%2FHHaEPDteprqqTRNqQz8jRkViEAqUQhxxi39cyFoI7Nr6LTZrKrsYDCSfdGU41LqM8ZLCoXFqR0q8C4XaplBMVDrD%2FwMNTmu8JY02rx5z2sbMiOVW2B3K241vGIpeU5XylSIQE65o%3D&AWSAccessKeyId=ASIAQ3PHCVTY577SMNR3&Expires=1557741712&Signature=t3ADaB%2BFWuboexIinlYprxPNZjw%3D&hash=1bafd78e29e3292b8ae98a8ec29f182f7cd46edbfcdfe40208beb4b087f5f7b4&host=68042c943591013ac2b2430a89b270f6af2c76d8dfd086a07176afe7c76c2c61&pii=S0254058419303293&tid=spdf-709adc3d-13cd-4282-80e7-c6128a36a08a&sid=9572381b1edcb44b4f2b5c9299c95c0d4ac6gxrqb&type=client
Languageen angielski
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Score (nominal)30
ScoreMinisterial score = 30.0, 13-05-2019, ArticleFromJournal
Publication indicators Scopus SNIP (Source Normalised Impact per Paper): 2017 = 0.833; WoS Impact Factor: 2017 = 2.21 (2) - 2017=2.296 (5)
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