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]

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

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 >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
ENSCL
CNRS
INRA

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Ingénierie des Systèmes Polymères

Submission date :

2019-05-16T16:01:14Z
2020-04-16T13:51:30Z