Molecular Structure and Vibrational Spectra of 2-Ethylhexyl Acrylate by Density Functional Theory Calculations
Joint Authors
Bouchaour, Tewfik
Belaidi, Ottman
Maschke, Ulrich
Source
Organic Chemistry International
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-14, 14 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-06-02
Country of Publication
Egypt
No. of Pages
14
Main Subjects
Abstract EN
The Fourier transform infrared spectra (FTIR) of 2-ethylhexyl acrylate have been measured in liquid phase.
The molecular geometry, vibrational frequencies, and infrared intensities have been calculated by using density functional theory.
We found two local minima representing s-cis and s-trans conformations for 2-ethylhexyl acrylate molecule.
The optimized geometries at DFT//B3LYP/6-311+G** are in good agreement with electron diffraction data of methyl acrylate for the acrylic group.
The two conformers were used for the interpretation of the experimental infrared spectrum of title compound.
PED calculations are represented for a more complete and concise assignment.
There is one band in the infrared spectrum at 1646 cm−1 that definitely indicates the conformer with s-trans arrangement of acrylic moiety to be present or not in the liquid 2-ethylhexyl acrylate.
American Psychological Association (APA)
Belaidi, Ottman& Bouchaour, Tewfik& Maschke, Ulrich. 2013. Molecular Structure and Vibrational Spectra of 2-Ethylhexyl Acrylate by Density Functional Theory Calculations. Organic Chemistry International،Vol. 2013, no. 2013, pp.1-14.
https://search.emarefa.net/detail/BIM-464731
Modern Language Association (MLA)
Belaidi, Ottman…[et al.]. Molecular Structure and Vibrational Spectra of 2-Ethylhexyl Acrylate by Density Functional Theory Calculations. Organic Chemistry International No. 2013 (2013), pp.1-14.
https://search.emarefa.net/detail/BIM-464731
American Medical Association (AMA)
Belaidi, Ottman& Bouchaour, Tewfik& Maschke, Ulrich. Molecular Structure and Vibrational Spectra of 2-Ethylhexyl Acrylate by Density Functional Theory Calculations. Organic Chemistry International. 2013. Vol. 2013, no. 2013, pp.1-14.
https://search.emarefa.net/detail/BIM-464731
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-464731