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

A.I. Jaman | Zendy; Rangana Bhattacharya | Zendy

Open Access

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

Author(s) -

A.I. Jaman,

Rangana Bhattacharya

Publication year - 2012

Publication title -

journal of atomic molecular and optical physics

Language(s) - English

Resource type - Journals

eISSN - 1687-9236

pISSN - 1687-9228

DOI - 10.1155/2012/363247

Subject(s) - excited state , chemistry , ground state , analytical chemistry (journal) , uranyl , nuclear magnetic resonance , atomic physics , physics , organic chemistry , ion , chromatography

Millimeter-wave rotational spectrum of trans-acrolein (propenal) (CH 2CHCOH) produced by applying a DC glow discharge through a low-pressure (~10–20 mTorr) flow of allyl alcohol (CH 2CHCH 2OH) 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 ( = 0 , 1 , 2 , 3 ) demonstrates that the equilibrium configuration of trans-propenal is planar.

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