Molecular structure, spectroscopic (FT-IR, FT-Raman) and homo–lumo analyses of some acne vulgaris drugs

Research output: Contribution to journalArticleResearchpeer-review

1 Citation (Scopus)

Abstract

The FT-IR and FT-Raman spectra for salicylic acid and benzoyl peroxide have been recorded in the range 4000– 400 cm−1. DFT (B3LYP/6-311++G(d,p)) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, IR intensities and Raman activities. The computed vibrational frequencies have been scaled and compared with corresponding experimental FT-IR and FT-Raman values. The differences between the observed and scaled wave number values for most of the fundamentals are very small. The calculated HOMO– LUMO energies show that charge transfer occurs in the molecules.

Original languageEnglish
Pages (from-to)88-102
Number of pages15
JournalRasayan Journal of Chemistry
Volume11
Issue number1
DOIs
Publication statusPublished - 1 Jan 2018

Fingerprint

Benzoyl Peroxide
Salicylic Acid
Acne Vulgaris
Vibrational spectra
Molecular Structure
Molecular structure
Salicylic acid
Benzoyl peroxide
Discrete Fourier transforms
Pharmaceutical Preparations
Charge transfer
Raman scattering
Molecules

Keywords

  • Benzoyl peroxide
  • DFT
  • FT-IR
  • FT-Raman
  • HOMO
  • LUMO
  • Salicylic acid

Cite this

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abstract = "The FT-IR and FT-Raman spectra for salicylic acid and benzoyl peroxide have been recorded in the range 4000– 400 cm−1. DFT (B3LYP/6-311++G(d,p)) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, IR intensities and Raman activities. The computed vibrational frequencies have been scaled and compared with corresponding experimental FT-IR and FT-Raman values. The differences between the observed and scaled wave number values for most of the fundamentals are very small. The calculated HOMO– LUMO energies show that charge transfer occurs in the molecules.",
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Molecular structure, spectroscopic (FT-IR, FT-Raman) and homo–lumo analyses of some acne vulgaris drugs. / Al-Otaibi, Jamelah S.

In: Rasayan Journal of Chemistry, Vol. 11, No. 1, 01.01.2018, p. 88-102.

Research output: Contribution to journalArticleResearchpeer-review

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