TY - JOUR
T1 - Matrix-isolation FT-IR studies and theoretical calculations of the vibrational properties of 4-methyl-2′-hydroxy-4′-ethyloxyazobenzene
AU - Pajak, J.
AU - Ramaekers, R.
AU - Rospenk, M.
AU - Alexandrov, V.
AU - Stepanian, S.
AU - Adamowicz, L.
AU - Maes, G.
N1 - Funding Information:
This research has been supported by the Polish Committee for Scientific Research (grant KBN 7T09A06921). R. Ramaekers acknowledges the KULeuven research council for a post-doctoral research grant.
PY - 2003/1/15
Y1 - 2003/1/15
N2 - 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.
AB - 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.
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U2 - 10.1016/S0301-0104(02)00922-9
DO - 10.1016/S0301-0104(02)00922-9
M3 - Article
AN - SCOPUS:0037438450
SN - 0301-0104
VL - 286
SP - 193
EP - 204
JO - Chemical Physics
JF - Chemical Physics
IS - 2-3
ER -