Oxidation Reactions of 1- and 2-Naphthols: An Experimental and Theoretical Study
作者： R. Sreekanth , Kavanal P. Prasanthkumar , M. M. Sunil Paul , Usha K. Aravind , C. T. Aravindakumar
DOI: 10.1021/JP4081355
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摘要: The transients formed during the reactions of oxidizing radicals with 1-naphthol (1) and 2-naphthol (2) in aqueous medium have been investigated by pulse radiolysis detection absorption spectroscopy density functional theory (DFT) calculations. transient spectra on hydroxyl radical (•OH) 1 2 exhibited λmax at 340 350 nm neutral pH. rate constants •OH were determined from build-up kinetics as (9.63 ± 0.04) × 109 M–1 s–1 ((7.31 0.11) M–1 s–1). DFT calculations using B3LYP/6-31+G(d,p) method performed to locate favorable reaction sites both identification pertinent responsible for experimental results. Calculations demonstrated that additions can occur mostly C1 C4 positions 1, C8 2. Among several isomeric adducts possible, adduct was found be energetically most stable Time-dependen...
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