KHẢ NĂNG CHỐNG OXY HÓA CỦA 1-PHENYL-3-(2-PYRIDYL)-2-THIOUREA: NGHIÊN CỨU THỰC NGHIỆM KẾT HỢP VỚI TÍNH TOÁN HÓA LƯỢNG TỬ
Tập 130 Số 1C (2021), Nghiên cứu
Tập 130 Số 1C (2021)

KHẢ NĂNG CHỐNG OXY HÓA CỦA 1-PHENYL-3-(2-PYRIDYL)-2-THIOUREA: NGHIÊN CỨU THỰC NGHIỆM KẾT HỢP VỚI TÍNH TOÁN HÓA LƯỢNG TỬ

Nghiên cứu
https://doi.org/10.26459/hueunijns.v130i1C.6250
Đã xuất bản 2021-09-30
Đinh Quý Hương*
Trường Đại học Sư Phạm, Đại học Huế, 34 Lê Lợi, Huế, Việt Nam
https://orcid.org/0000-0002-2610-7151
Trần Đồng Linh Chi
Trường Đại học Sư Phạm, Đại học Huế, 34 Lê Lợi, Huế, Việt Nam
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Từ khóa

antioxidant
rate constant
potential surface PPTU
chống oxy hóa
HAT
hằng số tốc độ
bề mặt thế năng

Cách trích dẫn

1.
Đinh QH, Trần Đồng LC. KHẢ NĂNG CHỐNG OXY HÓA CỦA 1-PHENYL-3-(2-PYRIDYL)-2-THIOUREA: NGHIÊN CỨU THỰC NGHIỆM KẾT HỢP VỚI TÍNH TOÁN HÓA LƯỢNG TỬ. hueuni-jns [Internet]. 30 Tháng Chín 2021 [cited 15 Tháng Mười-Một 2024];130(1C):85-9. Available at: http://222.255.146.83/index.php/hujos-ns/article/view/6250
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Tóm tắt

2,2-Diphenyl-1-picrylhydrazyl (DPPH•) và 2,2’-azinobis(3-ethylbenzothiazoline-6-sulfonate) (ABTS•+) đã được sử dụng trong nghiên cứu này. IC50 của 1-phenyl-3-(2-pyridyl)-2-thiourea (PPTU) đối với DPPH• và ABTS•+ là 1,3 × 10–3 và 1,1 × 10–3 M. Các tính toán hóa lượng tử được thực hiện ở mức lý thuyết M05-2X/6-311++G(d,p) với việc xây dựng bề mặt thế năng phản ứng và tính tốc độ phản ứng theo cơ chuyển nguyên tử hydro (HAT) và cơ chế chuyển một electron (SET). Phản ứng giữa PPTU và gốc tự do HOO• chủ yếu xảy ra theo cơ chế HAT. Lượng sản phẩm tạo ra theo cơ chế này chiếm 99,99% tổng sản phẩm. N2-H17 là vị trí phản ứng chuyển nguyên tử hydro ưu tiên nhất với hằng số tốc độ 1,44 × 10-1 M-1·s-1.

https://doi.org/10.26459/hueunijns.v130i1C.6250
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