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Accuracy and Applicability of the New Exchange Correlation Functionals for Reproduction of the Infrared Spectra of Butyl Acrylate and Butyl Methacrylate Molecules

Abstract : The butyl acrylate and butyl methacrylate were optimized by seven functionals. All the structures found are local minima and belong to the Cs symmetry. The calculated frequencies are scaled and ranked according to their square errors. The scaling factors of the B972 and B98 functionals fail to reproduce the infrared spectra. The calculated and scaled frequencies with G96LYP, OLYP, and HCTH functionals give acceptable correlations with the experimental spectra. The scaling factors for O3LYP/6-31G(f,p) and O3LYP/6-311+G(df,p) levels of theory reproduce very well the infrared spectrum of butyl acrylate, and the scaled frequencies at VSXC functional with Pople’s double zeta basis sets show the best accuracy in the case of butyl methacrylate.
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Ottman Belaidi, Tewfik Bouchaour, Ulrich Maschke. Accuracy and Applicability of the New Exchange Correlation Functionals for Reproduction of the Infrared Spectra of Butyl Acrylate and Butyl Methacrylate Molecules. organic chemistry international, 2013, Organic Chemistry International, 2013, pp.1-12. ⟨10.1155/2013/834520⟩. ⟨hal-02544847⟩

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