Structural Preferences and Vibrational Analysis of 2-Hydroxy-2-methyl-1-phenylpropan-1-one : A Computational and Infrared Spectroscopic Research
Joint Authors
Bouchaour, Tewfik
Belaidi, Ottman
Maschke, Ulrich
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-05-29
Country of Publication
Egypt
No. of Pages
9
Main Subjects
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 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.
American Psychological Association (APA)
Belaidi, Ottman& Bouchaour, Tewfik& Maschke, Ulrich. 2013. Structural Preferences and Vibrational Analysis of 2-Hydroxy-2-methyl-1-phenylpropan-1-one : A Computational and Infrared Spectroscopic Research. Journal of Structures،Vol. 2013, no. 2013, pp.1-9.
https://search.emarefa.net/detail/BIM-510100
Modern Language Association (MLA)
Belaidi, Ottman…[et al.]. Structural Preferences and Vibrational Analysis of 2-Hydroxy-2-methyl-1-phenylpropan-1-one : A Computational and Infrared Spectroscopic Research. Journal of Structures No. 2013 (2013), pp.1-9.
https://search.emarefa.net/detail/BIM-510100
American Medical Association (AMA)
Belaidi, Ottman& Bouchaour, Tewfik& Maschke, Ulrich. Structural Preferences and Vibrational Analysis of 2-Hydroxy-2-methyl-1-phenylpropan-1-one : A Computational and Infrared Spectroscopic Research. Journal of Structures. 2013. Vol. 2013, no. 2013, pp.1-9.
https://search.emarefa.net/detail/BIM-510100
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-510100