Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2005-06-01

Vibrational analysis of 1,4-diaminoanthraquinone and 1,5-dichloroanthraquinone. A joint FTIR, FT-Raman and scaled quantum mechanical study.

V Krishnakumar, R John Xavier

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 61(8) , 1799-809, (2005)

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Abstract

This work deals with the vibrational spectroscopy of 1,4-diaminoanthraquinone (1,4-DAAQ) and 1,5-dichloroanthraquinone (1,5-DCAQ). The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies and intensity of the vibrational bands were evaluated using density functional theory (DFT) with the B3LYP functional and 6-31G* basis set. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. The infrared and Raman spectra were also predicted from the calculated intensities. Unambiguous vibrational assignment of all the fundamentals were made using the potential energy distribution (PED).