B3LYP-D3/6-311G (d,p) Level of Theory to Explain Corrosion Inhibitive Properties of Five Cationic Gemini Surfactant from Series 14-n-14 and 16-n-16

Sheerin Masroor, M. Mobin, Anil Kumar Singh, M. J. Alam, Shabbir Ahmad

Abstract: Abstract Paper presents a comparative study of five synthesized cationic Gemini surfactants belonging to two series of tetradecyl (14-n-14) and hexadecyl (16-n-16) with methyl spacers, such as butane diyl-1, 4-bis(dimethyl tetradecyl ammonium bromide), hexane diyl-1, 6-bis(dimethyl tetradecyl ammonium bromide), butane diyl-1, 4-bis(dimethyl hexadecyl ammonium bromide), pentane diyl-1, 5-bis(dimethyl hexadecyl ammonium bromide), hexane diyl-1, 6-bis(dimethyl hexadecyl ammonium bromide) as corrosion obstacle for acidic corrosion of mild steel via theoretical chemical calculations. The Quantum chemical calculations have been carried out at B3LYP-D3/6-311G(d, p) level of theory to obtain some structure based parameters that are relevant to corrosion inhibition efficiency as well as to supplement the experimental data for the present compounds. An empirical dispersion correction to hybrid functional (B3LYP-D3) has been incorporated in the present calculations due to presence of non-covalent interactions, Br??H, in the present compounds.

Keywords: B3LYP-D3/6-311G(d,p), Quantum chemical calculations, Cationic Gemini Surfactant