Experimental and theoretical studies of the vibrational spectra of 4-chloro-2-bromoaniline

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Abstract

The FT-IR and FT-Raman spectra for 4-chloro-2-bromoaniline were recorded and analyzed. Ab initio (HF/6-311++G(d,p)) and DFT (B3LYP/6-311++G(d,p)) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, IR intensities and Raman activities. The vibrational frequencies are calculated and scaled values are compared with FT-IR and FT-Raman experimental values. The differences between the observed and scaled vibrational frequencies values of most of the fundamentals are very small. The scaled B3LYP/6-311++G(d,p) results show the best agreement with the experimental values.

Original languageEnglish
Article number45
Pages (from-to)264-270
Number of pages7
JournalInternational Journal of Pharmaceutical Sciences Review and Research
Volume37
Issue number2
Publication statusPublished - 1 Mar 2016

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Theoretical Models
3-bromoaniline

Keywords

  • 4-chloro-2-bromoaniline
  • Ab initio
  • DFT
  • FT-IR
  • FT-Raman

Cite this

Al-Otaibi, J. S. (2016). Experimental and theoretical studies of the vibrational spectra of 4-chloro-2-bromoaniline. International Journal of Pharmaceutical Sciences Review and Research, 37(2), 264-270. [45].
Al-Otaibi, Jamelah S. / Experimental and theoretical studies of the vibrational spectra of 4-chloro-2-bromoaniline. In: International Journal of Pharmaceutical Sciences Review and Research. 2016 ; Vol. 37, No. 2. pp. 264-270.
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Al-Otaibi, JS 2016, 'Experimental and theoretical studies of the vibrational spectra of 4-chloro-2-bromoaniline', International Journal of Pharmaceutical Sciences Review and Research, vol. 37, no. 2, 45, pp. 264-270.

Experimental and theoretical studies of the vibrational spectra of 4-chloro-2-bromoaniline. / Al-Otaibi, Jamelah S.

In: International Journal of Pharmaceutical Sciences Review and Research, Vol. 37, No. 2, 45, 01.03.2016, p. 264-270.

Research output: Contribution to journalArticleResearchpeer-review

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N2 - The FT-IR and FT-Raman spectra for 4-chloro-2-bromoaniline were recorded and analyzed. Ab initio (HF/6-311++G(d,p)) and DFT (B3LYP/6-311++G(d,p)) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, IR intensities and Raman activities. The vibrational frequencies are calculated and scaled values are compared with FT-IR and FT-Raman experimental values. The differences between the observed and scaled vibrational frequencies values of most of the fundamentals are very small. The scaled B3LYP/6-311++G(d,p) results show the best agreement with the experimental values.

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Al-Otaibi JS. Experimental and theoretical studies of the vibrational spectra of 4-chloro-2-bromoaniline. International Journal of Pharmaceutical Sciences Review and Research. 2016 Mar 1;37(2):264-270. 45.