Abstract
The ground-state (v=0) millimeterwave rotational spectrum of propynal (HCCCHO) produced by a DC glow discharge through a low-pressure (~10–20 mTorr) flow of propargyl alcohol (HCCCH2OH) vapor has been observed in the frequency region: 36.0–94.0 GHz. Measured rotational transition frequencies along with the previously reported microwave and millimeterwave transitions were fitted to a standard asymmetric-top Hamiltonian to determine an improved set of rotational and centrifugal distortion constant. 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 propynal and compared with the corresponding experimental values.
Highlights
IntroductionPropynal (HCCCHO) known as propiolic aldehyde has been found in interstellar molecular clouds TMC-1 and
Propynal (HCCCHO) known as propiolic aldehyde has been found in interstellar molecular clouds TMC-1 andSgr B2(N-LMH) [1,2,3]
Winnewisser [6] has extended the analysis of the ground state of propynal to the millimeterwave region (95.0–200.0 GHz) which has yielded a set of ground state rotational and centrifugal distortion constants
Summary
Propynal (HCCCHO) known as propiolic aldehyde has been found in interstellar molecular clouds TMC-1 and. Reported the J = 2 ← 1 and J = 3 ← 2 microwave transitions of the most abundant isotopic species of propynal They have determined the dipole moment of the molecule to be μ =. Jaman [10] has reported an analysis of the millimeterwave rotational spectra of propyne (CH3 CCH) produced by a DC glow discharge through a mixture of toluene and acetylene vapor and carried out a detailed DFT calculation to evaluate the spectroscopic constants and molecular parameters and compared them with experimental values. We report the analysis of the ground-state (v = 0) rotational spectra of propynal produced by a DC glow discharge through a low-pressure flow of propargyl alcohol (HCCCH2 OH) vapor in the frequency region 36.0–. Work on the analysis of the rotational spectrum of propenal (CH2 CHCHO) produced by DC glow discharge is underway
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