Microwave spectrum and the gas phase structure of phthalimide

Aaron M. Pejlovas, Wei Lin, Onur Oncer, Stephen G Kukolich

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The microwave spectrum of phthalimide (PhI) was measured in the 4.8-9.5 GHz range using a Flygare-Balle type, pulsed-beam Fourier transform microwave spectrometer. Rotational transitions were measured for the parent and all unique single 13C substituted isotopologues. The rotational (MHz), centrifugal distortion (kHz), and quadrupole coupling constants (MHz) were determined for the parent to be A = 1745.6655(10), B = 1199.3309(6), C = 711.0864(3), DJ = 0.012(7), DJK = -0.05(9), 1.5χaa = 2.719(11), and 0.25(χbb - χcc) = 1.236(3). Using the measured rotational constants of the isotopologues, a nonlinear least squares fit was performed to obtain the best fit gas phase structure. The inertial defect is Δ = -0.175 amu Å2, indicating a planar structure for PhI. Calculations using B3LYP/aug-cc-pVQZ provided rotational constants which are much closer to the experimental values compared to the MP2/6-311++G∗∗ calculated values.

Original languageEnglish (US)
Pages (from-to)59-62
Number of pages4
JournalJournal of Molecular Spectroscopy
Volume317
DOIs
StatePublished - Nov 1 2015

Fingerprint

phthalimides
microwave spectra
Phase structure
Microwave spectrometers
Gases
Microwaves
vapor phases
microwave spectrometers
Fourier transforms
planar structures
Defects
quadrupoles
defects
phthalimide

Keywords

  • Kraitchman analysis
  • Microwave spectroscopy
  • Molecular structure
  • Quadrupole coupling

ASJC Scopus subject areas

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

Cite this

Microwave spectrum and the gas phase structure of phthalimide. / Pejlovas, Aaron M.; Lin, Wei; Oncer, Onur; Kukolich, Stephen G.

In: Journal of Molecular Spectroscopy, Vol. 317, 01.11.2015, p. 59-62.

Research output: Contribution to journalArticle

Pejlovas, Aaron M. ; Lin, Wei ; Oncer, Onur ; Kukolich, Stephen G. / Microwave spectrum and the gas phase structure of phthalimide. In: Journal of Molecular Spectroscopy. 2015 ; Vol. 317. pp. 59-62.
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