# THE STRUCTURE OF ETHYNYLFERROCENE USING MICROWAVE SPECTROSCOPY

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/30518

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 Title: THE STRUCTURE OF ETHYNYLFERROCENE USING MICROWAVE SPECTROSCOPY Creators: Subramanian, Ranga; Karunatilaka, Chandana; Keck, Kristen; Kukolich, Stephen G. Issue Date: 2005 Abstract: \begin{wrapfigure}[9]{R}{5.5CM} \vspace{-0.8cm} \hspace*{-0.3cm} \epsfig{file=fcac2.eps} \end{wrapfigure} Structural parameters for ETHYNYLFERROCENE and other singly-substituted ferrocenes have been determined, using microwave spectroscopy and DFT calculations. For ethynylferrocene twenty-four rotational constants have been determined by fitting the measured frequencies of a- and b- type transitions, for various isotopomers. The distance between the Fe-atom and the center of the cyclopentadienyl ring is 1.648(5) \AA and the distance between the carbon atoms of the cyclopentadienyl ring is r$_{CC}$ = 1.432(2)\AA. The ethynyl group is bent away from the Fe-atom and out of the plane of the adjacent carbon atoms by $2.75^{irc}$. The DFT calculations and analyses of fits including $^{13}$C isotopic substitution data indicate that the molecule is in an eclipsed conformation. Trends in microwave experimental values for the distance between the Fe-atom to the center of the cyclopentadienyl ring for a series of substituted ferrocenes have been analysed. This analysis provides an estimate of the gas phase distance between the Fe-atom to the center of the cyclopentadienyl ring for ferrocene of 1.65(1) \AA . URI: http://hdl.handle.net/1811/30518 Other Identifiers: 2005-TA-10
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