Electronic Spectra of ortho-Substituted Phenols: An Experimental and DFT Study

[摘要] The electronic spectra of phenol, 2-chlorophenol, 2-aminophenol, and 2-nitrophenol have been studied both experimentally and computationally. The effect of the substituents on the solvatochromic behavior of the phenols were investigated in polar protic (methanol) and aprotic (dimethyl sulfoxide (DMSO)) solvents. The spectra of 2-nitrophenol recorded the highest red shift in methanol. The observed spectral changes were investigated computationally by means of density functional theory (DFT) methods. The gas phase compounds were fully optimized using B3LYP functionals with 6-31

[学科分类] 光谱学