Structural and Spectroscopic Properties of Homo- and Co-Oligomers of o-Phenylenediamine and o-Toluidine: Theoretical Insights Compared with Experimental Data
Abstract:Density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations have been performed to get insights into the structural, optical, and electronic properties of homo-and co-oligomers of o-phenylenediamine (OPD) and o-toluidine (OT). UV−vis spectral bands assigned to various neutral, cationic and dicationic homo-and co-oligomers of OPD and OT have been analyzed at TD-DFT UB3LYP/6-31G (d, p) level, and complete assignments/correlation with experimental results are reported. The c… Show more
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