Normal modes of Zn-phthalocyanine (ZnPc), ZnPc-d 16, and ClAlPc molecules were calculated by the density-functional method. All out-of-plane modes were assigned. Assignments for in-plane modes of E u symmetry were refined. An explanation was given for the differences in IR spectra of the α and β crystalline modifications arising during the formation of rare-earth dimers and certain intermolecular interactions.
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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 79, No. 6, pp. 862–868, November–December, 2012.
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Gladkov, L.L., Gromak, V.V. Density functional theory calculation of IR spectra of Zn-phthalocyanine and Zn-phthalocyanine-d 16 . J Appl Spectrosc 79, 854–860 (2013). https://doi.org/10.1007/s10812-013-9685-8
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DOI: https://doi.org/10.1007/s10812-013-9685-8