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

O. Belaidi | Zendy; Tewfik Bouchaour | Zendy; Ulrich Maschke | Zendy

Open Access

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

Author(s) -

O. Belaidi,

Tewfik Bouchaour,

Ulrich Maschke

Publication year - 2013

Publication title -

organic chemistry international

Language(s) - English

Resource type - Journals

eISSN - 2090-2018

pISSN - 2090-200X

DOI - 10.1155/2013/834520

Subject(s) - scaling , acrylate , methacrylate , chemistry , butyl acrylate , infrared spectroscopy , spectral line , infrared , maxima and minima , molecule , computational chemistry , molecular physics , polymer chemistry , physics , mathematics , mathematical analysis , quantum mechanics , organic chemistry , polymer , polymerization , geometry , monomer

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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