Написати автору Квантові обчислення та теорія функціоналу густини щодо ефективності інгібування корозії сполуками BIA, HBT, MBI та PIZ
DOI: https://doi.org/10.15407/hftp14.02.159
Анотація
Це дослідження визначило рівні інгібування корозії молекулами бензімідазолу (BIA), 1-гідроксибензотриазолу (HBT), метилбензімідазолу (MBI) і 4-фенілімідазолу (PIZ). Використовуючи моделювання, можна було мати повний зв’язок з експериментальною роботою, оскільки результати були повністю узгодженими. Теорія функціоналу густини (DFT) і моделювання методом Монте-Карло були використані для розрахунку кількох квантовохімічних параметрів. Молекули розраховуються методами квантової хімії, за допомогою програмного забезпечення Gaussian09. Фундаментальними факторами, що визначають порядок корозії молекул, є зайняті молекулярні орбіталі з найвищою енергією та незайняті молекулярні орбіталі з найнижчою енергією (HOMO та LUMO), енергія граничних молекулярних орбіт, енергія зворотного донорства, електрофільність, нуклеофільність, енергетична щілина ∆E, абсолютна електронегативність (χ), м’якість, число електронів (∆N), що переносяться від інгібіторів до заліза, дипольний момент (μ), глобальна твердість (η) і повна енергія.
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DOI: https://doi.org/10.15407/hftp14.02.159
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