Simultaneous effect of nitrogen, trifluoromethyl and dimethyl amino group on the radical trapping capacity of diphenylamine: a quantum chemical study

Pham Thi Thu Thao, Nguyen Minh Thong, Pham Thanh Hai, Vo Quoc Trang, Tran Thuc Binh, Pham Cam Nam
Author affiliations

Authors

  • Pham Thi Thu Thao Department of Chemistry, University of Science and Technology, The University of Danang, 41 Le Duan, Hai Chau, Da Nang City, Viet Nam
  • Nguyen Minh Thong The University of Danang, Campus in Kontum, 704 Phan Dinh Phung, Kontum City, Viet Nam
  • Pham Thanh Hai Department of Chemistry, University of Science and Technology, The University of Danang, 41 Le Duan, Hai Chau, Da Nang City, Viet Nam
  • Vo Quoc Trang Department of Chemistry, University of Science and Technology, The University of Danang, 41 Le Duan, Hai Chau, Da Nang City, Viet Nam
  • Tran Thuc Binh Department of Chemistry, Hue University of Sciences, Hue University, 3 Le Loi, Hue City, Viet Nam
  • Pham Cam Nam Department of Chemistry, University of Science and Technology, The University of Danang, 41 Le Duan, Hai Chau, Da Nang City, Viet Nam

DOI:

https://doi.org/10.15625/2525-2518/58/5/15021

Keywords:

Radical trapping antioxidant, bond dissociation enthalpies, ionization energy, potential energy surface, DFT

Abstract

In order to maximize the peroxyl radical trapping capacity of diphenynlamines, the substituents such as N, NMe2, and CF3 are suggested to add to their phenolic rings. The reasonable combination of these substituents at right position can reduce the bond strength of the N-H bond, but still keep the derivatives stable in air.

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References

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Published

16-10-2020

How to Cite

[1]
P. T. T. Thao, N. M. Thong, P. T. Hai, V. Q. Trang, T. T. Binh, and P. C. Nam, “Simultaneous effect of nitrogen, trifluoromethyl and dimethyl amino group on the radical trapping capacity of diphenylamine: a quantum chemical study”, Vietnam J. Sci. Technol., vol. 58, no. 5, pp. 565–570, Oct. 2020.

Issue

Vol. 58 No. 5 (2020)

Section

Materials

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