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Số người truy cập: 75,104,053

 CORROSION INHIBITION PERFOMANCE OF FOUR NATURAL THIAZOLE DERIVATIVES: QUANTUM CHEMICAL AND MONTE CARLO SIMULATION STUDIES
Tác giả hoặc Nhóm tác giả: Duy Quang Dao*, Thi Chinh Ngo, Nguyen Minh Thong, Pham Cam Nam
Nơi đăng: Vietnam Journal of Science and Technology; Số: 55 (6A);Từ->đến trang: 35-50;Năm: 2017
Lĩnh vực: Tự nhiên; Loại: Bài báo khoa học; Thể loại: Trong nước
TÓM TẮT
Some thiazole derivatives: 2-acetyl-thiazole, 2-isobutyl-thiazole, 4-methyl-5-(2-
hydroxyethyl)-thiazole, 2,4,5-trimethyl-thiazole used as corrosion inhibitors for iron were
calculated at DFT-PBEPBE/6-31+G(d,p) level of theory and by Monte Carlo simulations.
Quantum chemical parameters such as EHOMO, ELUMO, and HOMO and LUMO energy gap,
chemical potential , electronegativity , global hardness , softness (S), dipole moment
and electrophilicity index have been calculated and discussed in detail to evaluate their
inhibiting effectiveness. Mulliken-charges distribution and Fukui function were also calculated
in order to visualize the reactive sites of the inhibitor molecules. Calculated results show that 2-
acetyl-thiazole represents as the most efficient corrosion inhibitor. The –C4=C5– atomic center
of thiazole ring demonstrates as the adsorption site in reaction with metallic surface. Corrosion
inhibition effectiveness can be classified in decreasing order: ATZ > TMTZ SFR > ISTZ.
Adsorption energies and interaction configurations of the four thiazole derivatives on Fe (110)
were obtained using the Monte Carlo simulations. The results indicate that sulphur and nitrogen
atoms as well as π-electronic systems within the thiazole ring aided the interaction between the
inhibitor molecules and the Fe surface. All the four thiazole molecules adsorbed in parallel
orientations on Fe (110) surface which ensures strong interactions with Fe. The adsorption
energies were in accord with the results obtained using quantum chemical calculations.
ABSTRACT
Some thiazole derivatives: 2-acetyl-thiazole, 2-isobutyl-thiazole, 4-methyl-5-(2-
hydroxyethyl)-thiazole, 2,4,5-trimethyl-thiazole used as corrosion inhibitors for iron were
calculated at DFT-PBEPBE/6-31+G(d,p) level of theory and by Monte Carlo simulations.
Quantum chemical parameters such as EHOMO, ELUMO, and HOMO and LUMO energy gap,
chemical potential , electronegativity , global hardness , softness (S), dipole moment
and electrophilicity index have been calculated and discussed in detail to evaluate their
inhibiting effectiveness. Mulliken-charges distribution and Fukui function were also calculated
in order to visualize the reactive sites of the inhibitor molecules. Calculated results show that 2-
acetyl-thiazole represents as the most efficient corrosion inhibitor. The –C4=C5– atomic center
of thiazole ring demonstrates as the adsorption site in reaction with metallic surface. Corrosion
inhibition effectiveness can be classified in decreasing order: ATZ > TMTZ SFR > ISTZ.
Adsorption energies and interaction configurations of the four thiazole derivatives on Fe (110)
were obtained using the Monte Carlo simulations. The results indicate that sulphur and nitrogen
atoms as well as π-electronic systems within the thiazole ring aided the interaction between the
inhibitor molecules and the Fe surface. All the four thiazole molecules adsorbed in parallel
orientations on Fe (110) surface which ensures strong interactions with Fe. The adsorption
energies were in accord with the results obtained using quantum chemical calculations.
[ 2018\2018m08d01_14_16_47document.pdf ]
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