The microwave spectrum of phenylpropiolic acid

Zunwu Zhou, Aaron M. Pejlovas, Wei Lin, Stephen G Kukolich

Research output: Contribution to journalArticle

Abstract

The microwave spectrum for phenylpropiolic acid was measured in the 4.8–10 GHz frequency range using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. 34 a-type and 11 b-type rotational transitions were measured and assigned for the most abundant isotopologue. Based on the measured transitions, the rotational constants were determined to be A = 3859.823(33) MHz, B = 443.54379(10) MHz, and C = 398.09128(13) MHz. The centrifugal distortion constants were determined to be DJ = 0.00286(66) kHz and DJK = 0.1030(82) kHz. DFT(B3LYP) and MP2 calculations were performed with aug-cc-pVTZ basis set and the calculated rotational constants compare well with experimentally determined values.

Original languageEnglish (US)
Pages (from-to)1-3
Number of pages3
JournalJournal of Molecular Spectroscopy
Volume351
DOIs
StatePublished - Sep 1 2018

Keywords

  • Microwave spectroscopy
  • Molecular structure calculations
  • Rotational constants

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Spectroscopy
  • Physical and Theoretical Chemistry

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