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Journal of Atomic, Molecular, and Optical Physics
Volume 2012 (2012), Article ID 363247, 9 pages
http://dx.doi.org/10.1155/2012/363247
Research Article

Millimeter-Wave Rotational Spectra of trans-Acrolein (Propenal) (CH2CHCOH): A DC Discharge Product of Allyl Alcohol (CH2CHCH2OH) Vapor and DFT Calculation

Experimental Condensed Matter Physics Division, Saha Institute of Nuclear Physics, Sector 1, Block AF, Bidhannagar, Kolkata 700 064, India

Received 18 May 2012; Accepted 5 July 2012

Academic Editor: Nigel J. Mason

Copyright © 2012 A. I. Jaman and Rangana Bhattacharya. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

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.