Theoretical Study on the Corrosion Inhibitive Effect of Phenyl and Alkynyl Derivatives of Benzo[a]phenothiazin-5-one and Benzo[a]phenoxazin-5-one Dyes (original) (raw)

2018

Abstract

The theoretical and experimental synergistic inhibitive effect of 6-phenyl-5H-benzo[a]phenothiazin-5-one, 6-phenyl-5H-benzo[a]phenoxazin-5- one and 6-(2-phenylethynyl)-5H-benzo[a]phenoxazin-5-one compounds on mild steel in hydrochloric acid solution was described. Compounds 6-phenyl-5H-benzo[a]phenothiazin-5-one and 6-phenyl-5H-benzo[a]phenoxazin-5-one were obtained as brilliantly reddish and yellowish powdered solids via palladium catalyzed cross-coupling of phenyl boronic acid with 6-chloro-5H-benzo[a]phenothiazin-5-one, 6-chloro-5Hbenzo[ a]phenoxazin-5-one respectively. The reaction of ethynylbenzene with 6-chloro-5H-benzo[a]phenoxazin-5-one afforded orange coloured solid. The intense colors of these dyes and their ease of re-oxidation of Na2S2O4-reduced derivatives make them suitable as vat dyes. In addition, quantum chemical calculations based on DFT/B3LYP level confirm that the substitution of the oxygen in the hetero cyclic ring with sulphur and the bonding of an alkynyl grou...

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