Accuracy and Applicability of the New ...
Document type :
Article dans une revue scientifique: Article original
DOI :
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Title :
Accuracy and Applicability of the New Exchange Correlation Functionals for Reproduction of the Infrared Spectra of Butyl Acrylate and Butyl Methacrylate Molecules
Author(s) :
Belaidi, Ottman [Auteur]
Faculté des Sciences [Tlemcen]
Bouchaour, Tewfik [Auteur]
Faculté des Sciences [Tlemcen]
Maschke, Ulrich [Auteur]
Laboratoire de Chimie Organique et Macromoleculaire [UMR CNRS 8009]
Faculté des Sciences [Tlemcen]
Bouchaour, Tewfik [Auteur]
Faculté des Sciences [Tlemcen]
Maschke, Ulrich [Auteur]
Laboratoire de Chimie Organique et Macromoleculaire [UMR CNRS 8009]
Journal title :
Organic Chemistry International
Volume number :
2013
Pages :
1-12
Publication date :
2013
HAL domain(s) :
Sciences de l'ingénieur [physics]/Matériaux
Sciences de l'ingénieur [physics]/Génie des procédés
Chimie/Matériaux
Chimie/Polymères
Sciences de l'ingénieur [physics]/Génie des procédés
Chimie/Matériaux
Chimie/Polymères
English 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 ...
Show more >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.Show less >
Show more >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.Show less >
Language :
Anglais
Peer reviewed article :
Oui
Audience :
Internationale
Popular science :
Non
Administrative institution(s) :
Université de Lille
ENSCL
CNRS
INRA
ENSCL
CNRS
INRA
Collections :
Research team(s) :
Ingénierie des Systèmes Polymères
Submission date :
2019-05-16T16:01:14Z
2020-04-16T13:51:30Z
2020-04-16T13:51:30Z
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