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ABSTRACT
A study on the IR spectra of 2-hydroxyxanthone that was both experimental and theoretical was carried out in this work. The optimized structure and related spectral parameters were obtained by using the Becke-3-Lee-Yang-Parr (B3LYP) method with the 6-31G* and 6-311G** basis sets. The corresponding geometrical parameters were compared with each other. Detailed assignments of the vibration frequencies were performed. The agreement between the scaled theoretical frequencies and the observed frequencies was found to be quite good. Also, the calculation accuracies of the two basis sets are close.
KEYWORDS:
ACKNOWLEDGMENTS
This work was financially supported by the National Natural Science Foundation of China (41071319, 20977046, 20737001).
Notes
a vs: very strong; s: strong; ms: medium strong; m: medium; w: weak.
b With the scale factor of 0.958 for calculated wave numbers greater than 3000 cm−1 and the scale factor of 0.9613 for lower wave numbers.
c With the scale factor of 0.958 for calculated wave numbers greater than 3000 cm−1 and the scale factor of 0.9682 for lower wave numbers.
d v: stretching; v as: asym. Stretching; β: in-plane bending; γ: out-of-plane bending; δ: deformation.