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Date Published: 23/12/2021
Abstract Views: 232
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DOI: https://doi.org/10.51298/vmj.v507i2.1443
Issue
Vol. 507 No. 2 (2021)
Section
Các bài báo
How to Cite
Đức Thiện, N. ., Thị Mỹ Linh, N. ., Thị Phương Anh, L. ., & Diễm Quỳnh, Điêu . (2021). USING DFT CALCULATIONS COMBINED WITH EXPERIMENTAL DATA TO DETERMINE THE CHARACTERISTICS OF BENZOYL PEROXIDE. Vietnam Medical Journal, 507(2). https://doi.org/10.51298/vmj.v507i2.1443

USING DFT CALCULATIONS COMBINED WITH EXPERIMENTAL DATA TO DETERMINE THE CHARACTERISTICS OF BENZOYL PEROXIDE

Nguyễn Đức Thiện1,, Nguyễn Thị Mỹ Linh1, Lê Thị Phương Anh1, Điêu Diễm Quỳnh1
1 Hanoi University of Pharmacy

Main Article Content

Abstract

The compound benzoyl peroxide is used topically to treat acne, keratosis, and anti-inflammatory. The results of Raman and IR spectroscopy obtained in the experiment were compared with the Gaussian quantum calculations with DFT/B3LYP the basis sets 6-311G+(d,p). The pharmacodynamic activity of the organic molecule benzoyl peroxide was analyzed by IR, Raman spectroscopy. The wavenumber positions of the bond in the benzoyl peroxide are all deviated from below the usual wavelength range. Mulliken electrical analysis showed that electron clouds guided through the carbon bonded to the peroxide group of the top molecule of the benzene ring. The electronegativity and chemical potential of benzoyl peroxide are of the order of 472955, indicating tight chemical bonds and high electron bonding strength.

Article Details

Keywords

benzoyl peroxide, Raman spectra, IR spectra, Mulliken charge distribution, DFT

References

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