Measurements of structural and quadrupole coupling parameters for bromoferrocene using microwave spectroscopy

Brian J. Drouin, T. Greg Lavaty, Paul A. Cassak, Stephen G. Kukolich

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15 Scopus citations

Abstract

Rotational spectra for two isotopomers of bromoferrocene were measured using pulsed-beam Fourier transform microwave spectroscopy. Transitions were observed for the 79Br and 81Br isotopomers in the 5-9 GHz range. Rotational constants and the quadrupole coupling tensors were obtained from the data. The rotational constants and quadrupole coupling parameters for 79Br are A=1272.110(1), B=516.1125(2), C=441.3775(2), eQqaa=267.16(3), eQqab=-409.81(4), and eQqbb=21.49(4), and those for 81Br are A=1271.045(4), B=510.0079(2), C =436.7687(2), eQq aa=225.40(6), eQqab=-341.62(4), and eQqbb=15.65(4). The measured rotational constants were used to determine the following structural parameters of bromoferrocene: r(Fe-(C5H5))=1.63(2), r(Fe-(C5H4Br))=1.67(3), r(C-Br)=1.875( 11), and r (C-C) =1.433(1) Å. The values of the quadrupole coupling parameters in the principal quadrupole axis systems and the C-Br bond axis systems are compared with similarly derived parameters for chloroferrocene, chlorobenzene, and bromobenzene. Previous data for chloroferrocene has been reanalyzed to obtain refined quadrupole parameters.

Original languageEnglish (US)
Pages (from-to)6541-6548
Number of pages8
JournalJournal of Chemical Physics
Volume107
Issue number17
DOIs
StatePublished - Nov 1 1997

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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