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

密度泛函理论 拉曼光谱 轨道能级差 分子 脱质子化 石墨烯 化学 吸收光谱法 光化学 共价键 材料科学 结晶学
作者
Łukasz Gajda,Teobald Kupka,Artur Małolepszy,Leszek Stobinski,Aneta Buczek,Małgorzata A. Broda,Roman Wrzalik
出处
期刊:Materials Chemistry and Physics [Elsevier BV]
卷期号:231: 301-310 被引量:2
标识
DOI:10.1016/j.matchemphys.2019.04.033
摘要

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.
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