ArticleACS physical chemistry Au2026
Spectroscopic Exploration of Squaraine Dyes: Molecular Characterization of Fundamental, Combination, and Overtone Bands.
Article in ACS physical chemistry Au, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
A comprehensive vibrational analysis of squaraine dyes, a relevant class of molecules for dye-sensitized solar cell devices, is presented here. Exploiting density functional theory (DFT) in conjunction with second-order vibrational perturbation theory (VPT2), fundamental, overtone, and combination vibrational bands are computed and analyzed, comparing them directly to experimental infrared and Raman spectra. Our results unequivocally demonstrate that VPT2 calculations are mandatory for accurately interpreting the experiments, particularly in the 1100-1650 cm
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