Microwave spectrum and gas phase structure of maleimide

Aaron M. Pejlovas, Onur Oncer, Lu Kang, Stephen G Kukolich

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The rotational spectrum of maleimide was measured in the 5-12 GHz range using a Flygare-Balle type, pulsed-beam Fourier transform microwave spectrometer. Rotational transitions were measured for the parent, all unique singly substituted 13C isotopologues, and an -ND, deuterium substituted isotopologue. The parent (or normal isotopologue) rotational constants, centrifugal distortion constants, and quadrupole coupling constants are A = 6815.3251(12) MHz, B = 2361.85011(64) MHz, C = 1754.32750(64) MHz, DJ = 0.232(24) kHz, DJK = 0.546(54) kHz, 1.5χaa = 2.4227(53) MHz, and 0.25(χbbcc) = 1.3679(15) MHz. A best fit gas phase structure was determined using the experimental rotational constants of the isotopologues and some parameters from calculations. The inertial defect is Δ = -0.054 amu Å2, indicating a planar structure for maleimide, with no large amplitude motions observed on the -NH hydrogen atom. Calculations using B3LYP/aug-cc-pVTZ provided rotational constants which are much closer (within 1-2%) to the experimental values compared to the MP2/aug-cc-pVTZ calculated values.

Original languageEnglish (US)
Pages (from-to)26-29
Number of pages4
JournalJournal of Molecular Spectroscopy
Volume319
DOIs
StatePublished - Jan 1 2016

Fingerprint

microwave spectra
Phase structure
Microwave spectrometers
Gases
Microwaves
vapor phases
Deuterium
Hydrogen
Fourier transforms
Atoms
Defects
microwave spectrometers
planar structures
rotational spectra
deuterium
hydrogen atoms
quadrupoles
maleimide
defects

Keywords

  • Maleimide
  • Microwave spectroscopy
  • Molecular structure
  • Nitrogen quadrupole coupling

ASJC Scopus subject areas

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

Cite this

Microwave spectrum and gas phase structure of maleimide. / Pejlovas, Aaron M.; Oncer, Onur; Kang, Lu; Kukolich, Stephen G.

In: Journal of Molecular Spectroscopy, Vol. 319, 01.01.2016, p. 26-29.

Research output: Contribution to journalArticle

Pejlovas, Aaron M. ; Oncer, Onur ; Kang, Lu ; Kukolich, Stephen G. / Microwave spectrum and gas phase structure of maleimide. In: Journal of Molecular Spectroscopy. 2016 ; Vol. 319. pp. 26-29.
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