Titre :

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

Auteur(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]

Titre de la revue :

Organic Chemistry International

Numéro :

2013

Pagination :

1-12

Date de publication :

2013

Discipline(s) HAL :

Sciences de l'ingénieur [physics]/Matériaux
Sciences de l'ingénieur [physics]/Génie des procédés
Chimie/Matériaux
Chimie/Polymères

Résumé en anglais : [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 ...
Lire la suite >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.Lire moins >

Langue :

Anglais

Comité de lecture :

Oui

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

Université de Lille
ENSCL
CNRS
INRA

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Équipe(s) de recherche :

Ingénierie des Systèmes Polymères

Date de dépôt :

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