Accuracy and Applicability of the New Exchange Correlation Functionals for Reproduction of the Infrared Spectra of Butyl Acrylate and Butyl Methacrylate Molecules
Joint Authors
Bouchaour, Tewfik
Belaidi, Ottman
Maschke, Ulrich
Source
Organic Chemistry International
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-10-09
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Belaidi, Ottman& Bouchaour, Tewfik& Maschke, Ulrich. 2013. 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،Vol. 2013, no. 2013, pp.1-12.
https://search.emarefa.net/detail/BIM-501845
Modern Language Association (MLA)
Belaidi, Ottman…[et al.]. 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 No. 2013 (2013), pp.1-12.
https://search.emarefa.net/detail/BIM-501845
American Medical Association (AMA)
Belaidi, Ottman& Bouchaour, Tewfik& Maschke, Ulrich. 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. Vol. 2013, no. 2013, pp.1-12.
https://search.emarefa.net/detail/BIM-501845
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-501845
