Millimeter-Wave Rotational Spectra of trans-Acrolein (Propenal) (CH2CHCOH) : A DC Discharge Product of Allyl Alcohol (CH2CHCH2OH) Vapor and DFT Calculation
Joint Authors
Jaman, A. I.
Bhattacharya, Rangana
Source
Journal of Atomic, Molecular, and Optical Physics
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-08-22
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
Millimeter-wave rotational spectrum of trans-acrolein (propenal) (CH2CHCOH) produced by applying a DC glow discharge through a low-pressure (~10–20 mTorr) flow of allyl alcohol (CH2CHCH2OH) vapor has been observed in the ground and several excited torsional states in the frequency region: 60.0–99.0 GHz.
A least-square analysis of the measured and previously reported rotational transition frequencies has produced a set of rotational and centrifugal distortion constants for the ground as well as excited torsional states.
Detailed DFT calculations were also carried out with various functional and basis sets to evaluate the spectroscopic constants, dipole moment, and various structural parameters of the trans conformer of propenal for the ground state and compared with their corresponding experimental values.
A linear variation of the inertia defect values with torsional quantum number (v=0,1,2,3) demonstrates that the equilibrium configuration of trans-propenal is planar.
American Psychological Association (APA)
Jaman, A. I.& Bhattacharya, Rangana. 2012. Millimeter-Wave Rotational Spectra of trans-Acrolein (Propenal) (CH2CHCOH) : A DC Discharge Product of Allyl Alcohol (CH2CHCH2OH) Vapor and DFT Calculation. Journal of Atomic, Molecular, and Optical Physics،Vol. 2012, no. 2012, pp.1-9.
https://search.emarefa.net/detail/BIM-466060
Modern Language Association (MLA)
Jaman, A. I.& Bhattacharya, Rangana. Millimeter-Wave Rotational Spectra of trans-Acrolein (Propenal) (CH2CHCOH) : A DC Discharge Product of Allyl Alcohol (CH2CHCH2OH) Vapor and DFT Calculation. Journal of Atomic, Molecular, and Optical Physics No. 2012 (2012), pp.1-9.
https://search.emarefa.net/detail/BIM-466060
American Medical Association (AMA)
Jaman, A. I.& Bhattacharya, Rangana. Millimeter-Wave Rotational Spectra of trans-Acrolein (Propenal) (CH2CHCOH) : A DC Discharge Product of Allyl Alcohol (CH2CHCH2OH) Vapor and DFT Calculation. Journal of Atomic, Molecular, and Optical Physics. 2012. Vol. 2012, no. 2012, pp.1-9.
https://search.emarefa.net/detail/BIM-466060
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-466060