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- W2005259511 abstract "The tautomeric equilibrium of benzotriazole was investigated using Hartree–Fock (HF), MP2, B3LYP and coupled cluster methodologies with a series of basis set. The HF and MP2 results present a clear preference for the 1H and 2H tautomers, respectively, while with B3LYP and coupled cluster both structures have a very similar energy. The inclusion of zero point energy was proved to be necessary when using B3LYP and coupled cluster methods, leading to a preference for the 1H tautomer. The geometric parameters obtained with MP2 and B3LYP using aug-cc-pVTZ basis set are very similar to experimental data of 1H. The frequencies also provided a great concordance with experimental data with the correct use of scale factor. Dipole moment and rotational constants were also analysed." @default.
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- W2005259511 date "2003-12-01" @default.
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- W2005259511 title "About the benzotriazole tautomerism: an ab initio study" @default.
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- W2005259511 doi "https://doi.org/10.1016/j.theochem.2003.09.004" @default.
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