Titre :

Structural Preferences and Vibrational Analysis of 2-Hydroxy-2-methyl-1-phenylpropan-1-one: A Computational and Infrared Spectroscopic Research

Auteur(s) :

Belaidi, Ottman [Auteur]
Université Aboubekr Belkaid - University of Belkaïd Abou Bekr [Tlemcen]
Bouchaour, Tewfik [Auteur]
Université Aboubekr Belkaid - University of Belkaïd Abou Bekr [Tlemcen]
Maschke, Ulrich [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]

Titre de la revue :

Journal of Structures

Numéro :

2013

Pagination :

1-9

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 Fourier transform infrared (FTIR) spectrum of 2-hydroxy-2-methyl-1-phenylpropan-1-one has been measured in the region 4000–700 cm−1. The most stable conformation of title molecule was found after a careful potential ...
Lire la suite >The Fourier transform infrared (FTIR) spectrum of 2-hydroxy-2-methyl-1-phenylpropan-1-one has been measured in the region 4000–700 cm−1. The most stable conformation of title molecule was found after a careful potential energy surfaces study. The molecular geometry, vibrational frequencies, and infrared intensities have been calculated by using ab initio HF and density functional theory calculation B3LYP with 6-311+G∗∗ basis set. Scaled frequencies and potential energy distribution were calculated for band assignment. We found an excellent agreement between the experimental and the simulated spectra. Energy gap between HOMO and LUMO explains the eventual charge transfer interactions taking place within the molecule.Lire moins >

Langue :

Anglais

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 :

2019-05-16T15:42:41Z
2020-03-23T13:07:01Z