Title :

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

Author(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]

Journal title :

Journal of Structures

Volume number :

2013

Pages :

1-9

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 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 ...
Show more >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.Show less >

Language :

Anglais

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 :

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