Microwave spectrum and gas phase structure of maleimide

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

Research output: Contribution to journalArticle

2 Scopus citations

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

Keywords

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

ASJC Scopus subject areas

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

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