Experimental and theoretical investigation of vibrational spectra of copper phthalocyanine: polarized single‐crystal Raman spectra, isotope effect and DFT calculations

Abstract

The IR-and Raman spectra of copper phthalocyanine (CuPc), as well as the isotopic wavenumber shifts upon 15 N substitution in CuPc, were investigated experimentally and theoretically. The symmetry of molecular vibrations was determined using polarized Raman spectra of an oriented CuPc single crystal. Density functional theory (DFT) calculations were used for the detailed assignment of different bands in the vibrational spectra of CuPc. Theoretically predicted geometry, wavenumbers and isotopic shifts are in a very good agreement with the experimental values. A comparison of experimentally obtained isotopic shifts with theoretical predictions allowed us to reveal some characteristic features of normal vibrations of CuPc molecule.

Controllable Molecular Packing Motif and Overlap Type in Organic Nanomaterials for Advanced Optical Properties

“…Moreover, Raman peaks in the high-wavenumber region are also strongly related to the intermolecular vibration [24]. The vibrational modes of a CuPc molecule can be found in [23,24,26], in which the A 1g , B 1g , and B 2g are defined as in-plane vibrations and E g an out-of-plane vibration mode. The Raman spectra of a CuPc crystal annealed at different temperatures are presented in Figure 6a with the wavenumbers ranging from 100 to 1600 cm −1 .…”

“…FTIR and Raman spectra of CuPc have been extensively explored to determine the orientation of thin films and the polymorphic transitions [22][23][24]. UV-VIS spectrum has been proved to be suitable to study the crystal structures of CuPc, especially as shown in the recent report of Microscopic UV-VIS absorption measurements [25].…”

Controllable preparation of copper phthalocyanine single crystal nano column and its chlorine gas sensing properties

“…In order to observe different behaviors in the terahertz band breathing mode of CuPc nano column under different growth time, low frequency Raman spectra were recorded and shown in Figure 4(b). Here three dominating vibrational peaks can be observed for growth time more than 10 min: Around 173 cm -1 (Peak 1), 234 cm -1 (Peak 2) and 257 cm -1 (Peak 3) are the in-plane vibration of isoindole, Cu-N stretching vibration and isoindole ring breathing mode, 16,22 respectively. The full width at half maximum (FWHM) of 173 cm -1 , 234 cm -1 and 257 cm -1 Raman modes were determined using the Gauss-Lorentz line shape fitting, which versus growth time of CuPc nano column grown on quartz were plotted as shown in Figure 4(c), respectively.…”

Raman Identification of Pigments in the Work of the Chilean Contemporary Visual Artist Ignacio Gumucio

“…The Raman spectra were analyzed in the 200-1800 cm -1 region. The bands assignment of the samples is based on general Raman data [18][19][20] , for dyes [19][20][21][22][23][24][25] and pigments [21][22][23][24][25][26] . The spectra are shown as obtained and are illustrated along with the discussion.…”

“…Other bands in the spectrum mainly those at 1546, 742 and 687 cm -1 are consistent with the presence of CuPc. The bands assignment is displayed in Table 2 and it is based on published Raman data [18][19][20][21][22][23][24][25][26] . According to the molecular structure of CuPc and acetoacetic arylide, various functional chemical groups can be distinguishing.…”