Matrix-isolation FT-IR studies and theoretical calculations of the vibrational properties of 4-methyl-2′-hydroxy-4′-ethyloxyazobenzene

J. Pajak, R. Ramaekers, M. Rospenk, V. Alexandrov, S. Stepanian, L. Adamowicz, G. Maes

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Abstract

The vibrational spectrum of 4-methyl-2′-hydroxy-4′-ethyloxyazobenzene (MHEAB) has been studied in low-temperature argon matrices and in CCl4 solutions. Calculations at the DFT (B3-LYP) level of theory with the 6-31 ++G** basis set, as well as additional IR experiments of deuterated samples and of derivatives without the OH group, have been used to analyze the IR MHEAB spectrum. In the calculations we used the conventional harmonic approach, as well as an approach based on an one-dimensional anharmonic model. It has been shown that introduction of the OH group into the compound and formation of the OH ··· N intra-molecular hydrogen bond cause an increase of the intensity of the stretching N=N mode, but do not affect the frequencies of the azo-bridge vibrations.

Original languageEnglish (US)
Pages (from-to)193-204
Number of pages12
JournalChemical Physics
Volume286
Issue number2-3
DOIs
StatePublished - Jan 15 2003

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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