Özdemir, EmreGece, Ender Gökhan2021-03-202021-03-20201997830357140741013-9826http://doi.org/10.4028/www.scientific.net/KEM.800.108https://hdl.handle.net/20.500.12885/130359th International Scientific Conference of Riga Technical University (RTU) Section of Materials Science and Applied Chemistry, MSAC 2018 -- 26 October 2018 through 26 October 2018 -- -- 229619In this study the dependence of corrosion inhibition and microbial effects of four N-hydroxymethylated amino acids on their molecular and electronic structure was analyzed using density functional theory calculations. Quantum chemical parameters, such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (?E) were calculated at the B3LYP/6-311G++(d,p) basis set. Although no simple relationship between the inhibition performance and the calculated data could be discerned, the comparison of inactivation rate constants with energetic parameters suggested that microbial effects of the compounds can be explained in terms of their side chain disparities. © 2019 Trans Tech Publications, Switzerlandeninfo:eu-repo/semantics/closedAccessBiocideCorrosion inhibitorDensity functional theoryN-hydroxymethyl amino acidConference Object10.4028/www.scientific.net/KEM.800.108800 KEM1081122-s2.0-85070976785Q4