Đinh Quý Hương, Trần Dương, Phạm Cẩm Nam



Lý thuyết phiếm hàm mật độ (DFT) đã được sử dụng để nghiên cứu khả năng chống oxy hóa của 1-(4-methoxyphenyl)-2-thiourea (CH3O-PSeU) trong phản ứng với gốc tự do HOO. Ba cơ chế phản ứng là chuyển nguyên tử hydro (HAT), trao đổi electron (SET), cộng gốc tự do (RAF) và các hằng số tốc độ phản ứng đã được khảo sát và tính toán. Kết quả cho thấy rằng, CH3O-PSeU chủ yếu phản ứng với HOO theo cơ chế HAT. Lượng sản phẩm tạo ra theo cơ chế này chiếm 99,99% tổng sản phẩm. N12-H13 được đánh giá là vị trí phản ứng chuyển nguyên tử hydro ưu tiên nhất với hằng số tốc độ cao có giá trị 4,39.108 M-1s-1.


chất chống oxy hóa; HAT; SET; RAF; năng lượng phân ly liên kết; hằng số tốc độ


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