CƠ CHẾ PHẢN ỨNG CỦA 1-(4-METHOXYPHENYL)-2-SELENOUREA VÀ GỐC TỰ DO HOO BẰNG TÍNH TOÁN HÓA LƯỢNG TỬ
Tập 129 Số 1C (2020), Nghiên cứu
Tập 129 Số 1C (2020)

CƠ CHẾ PHẢN ỨNG CỦA 1-(4-METHOXYPHENYL)-2-SELENOUREA VÀ GỐC TỰ DO HOO BẰNG TÍNH TOÁN HÓA LƯỢNG TỬ

Nghiên cứu
https://doi.org/10.26459/hueuni-jns.v129i1C.5695
Đã xuất bản 2020-06-30
Đinh Quý Hương
Khoa Hóa, Trường Đại học Sư Phạm, Đại học Huế, 34 Lê Lợi, Huế, Việt Nam
https://orcid.org/0000-0002-2610-7151
Trần Dương
Khoa Hóa, Trường Đại học Sư Phạm, Đại học Huế, 34 Lê Lợi, Huế, Việt Nam
Phạm Cẩm Nam
Khoa Hóa, Trường Đại học Bách Khoa, Đại học Đà Nẵng, 54 Nguyễn Lương Bằng, Đà Nẵng, Việt Nam
https://orcid.org/0000-0002-7257-544X
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Từ khóa

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

Cách trích dẫn

1.
Hương Đinh Q, Dương T, Nam PC. CƠ CHẾ PHẢN ỨNG CỦA 1-(4-METHOXYPHENYL)-2-SELENOUREA VÀ GỐC TỰ DO HOO BẰNG TÍNH TOÁN HÓA LƯỢNG TỬ. hueuni-jns [Internet]. 30 Tháng Sáu 2020 [cited 15 Tháng Mười-Một 2024];129(1C):5-14. Available at: http://222.255.146.83/index.php/hujos-ns/article/view/5695
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Tóm tắt

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), chuyển 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 phản ứng chủ yếu xẩy ra theo cơ chế HAT. Lượng sản phẩm tạo ra theo cơ chế này chiếm 99,9 % tổng sản phẩm. N12-H13 là vị trí phản ứng chuyển nguyên tử hydro ưu tiên nhất với hằng số tốc độ 4,1×106 M-1·s-1.

https://doi.org/10.26459/hueuni-jns.v129i1C.5695
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