Please use this identifier to cite or link to this item: https://dspace.ctu.edu.vn/jspui/handle/123456789/32668
Title: Substituent effects on the antioxidant activity of mono substituted 3,3'-diindolylmethane: a DFT study
Authors: Mai, Van Bay
Le, Thi Kim Bong
Vo, Thang Nguyên
Doan, Van Duong
Vo, Van Quan
Keywords: Antioxidants
Indole
Brassica
Bond dissociation energies
Substituent effects
3,3’-diindolylmethane
Glucosinolates
Issue Date: 2019
Series/Report no.: Journal of Science the University of DaNang- University of Science and Education;Vol. 36 No. 05 .- P.1-8
Abstract: 3,3'-diindolylmethane (DIM) is an indole compound with proven health benefits and thus potential preventive medicine and therapeutic applications. Here in, the origins of the substituent effects on the antioxidant activity of mono substituted 3,3’-diindolylmethane (DIMs) were studied in silico by calculating their thermo chemical properties using the (RO)B3LYP/6-311++G(2df,2p)//B3LYP/6-31G(d) method. It was found that the compounds 2-NHMe-DIM, 2-OH-DIM and 2-MeO-DIM have the lowest BDE(N1- H) values (78.4-78.9 kcal.mol⁻¹), while that for the C8 H bond is observed in the 2-HO-DIM compound (67.0 kcal.mol⁻¹). The presence of substitutes can decrease the ionization energies of the DIMs, however the effects of substitutes on the proton affinity were not clearly observed. The investigation on the HOO‘ radical scavenging following the hydrogen atom transfer mechanism indicated that the compound 2-NHMe-DIM has the highest rate constant with k = 9.72 x 10⁹ L.mol⁻¹,s⁻¹. Thus, it is suggested that the 2-NHMe-DIM is a powerful antioxidant.
URI: https://dspace.ctu.edu.vn/jspui/handle/123456789/32668
ISSN: 1859-4603
Appears in Collections:Khoa học Trường ĐH Sư phạm - Đại học Đà Nẵng

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