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.
Highlights
The trans form of propenal (CH2 CHCOH) known as trans-acrolein has been detected largely in absorption toward the star-forming region Sagittarius B2(N) by Hollis et al [2] through the observation of rotational transitions using 100 m Green Bank Telescope (GBT) operating in the frequency range from 18.0 GHz to 26.0 GHz
We report the analysis of the ground state (v = 0) as well as several torsional excited states (v = 1, 2, 3) rotational spectra of trans-propenal produced by a DC glow discharge through a lowpressure flow of allyl alcohol (CH2 CHCH2 OH) vapor in the frequency region 60.0–99.0 GHz
The ground state rotational spectrum of the trans conformer of propenal was predicted in the frequency range 60.0-99.0 GHz using the rotational and centrifugal distortion constants reported earlier [14]
Summary
The trans form of propenal (CH2 CHCOH) known as trans-acrolein has been detected largely in absorption toward the star-forming region Sagittarius B2(N) by Hollis et al [2] through the observation of rotational transitions using 100 m Green Bank Telescope (GBT) operating in the frequency range from 18.0 GHz to 26.0 GHz. The first microwave detection of the cis form of acrolein in the gas phase was reported by Blom and Bauder [12] They have reported the ground state rotational, quartic centrifugal distortion constants as well as dipole moment values. Produced by DC glow discharge technique and carried out detailed DFT calculations for both the molecules to evaluate the spectroscopic constants and molecular parameters and compared them with their respective experimental values. We report the analysis of the ground state (v = 0) as well as several torsional excited states (v = 1, 2, 3) rotational spectra of trans-propenal produced by a DC glow discharge through a lowpressure flow of allyl alcohol (CH2 CHCH2 OH) vapor in the frequency region 60.0–99.0 GHz. Asymmetric-top K −1 K +1 structures of different J+1←J transitions which falls under this frequency range have been observed and measured. The experimentally determined rotational and CD constants were compared with the best set of values obtained after a series of DFT calculations
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