MICROWAVE SPECTRUM AND QUADRUPOLE COUPLING IN IODOACETONITRILE
Loading...
Date
1985
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
The high resolution microwave spectrum of iodoacetonitrile, $^{127}ICH_{2}CN$, has been observed in the region from 12.5-40 GHz. Separate fits of a series of $^{b}Q$-branch transitions using an analytical version of the conventional A-C vs K plot technique and the Kirchhoff NBS fitting $program^{1}$ for a combination of $^{b}R$- and $^{b}Q$ type transitions gave rotational constants (in MHz) of A=20037(3), B=1747.9(4) and C=1622.8(4). Using second order quadrupole theory the analysis of the hyperfine structure of 7 separate transitions yielded nuclear quadrupole coupling parameters (in MHz) of $x_{aa}=-1276$, $x_{bb}=233$, $x_{cc}=1043$ and $x_{ab}=1370$. The nuclear quadrupole coupling constants (in MHz) in the principle axis system of the electric field gradient tensor are $x_{zz}= -2086$ and $x_{xx}=x_{yy}1043$. A comparison of $x_{zz}$ with values for related compounds and with analogous compounds of other halogens indicates a higher degree of covalency for the C-1 bond as would be expected. Analysis of the spectral fit and the nature of the quadrupole coupling will be presented.
Description
$^{1}$W. H. Kirchhoff, J. Mol. Spectrosc. 41, 333 (1972). $^{*}$Work supported by NASA Langley
Author Institution: Department of Chemistry, Virginia Tech; Department of Chemistry, Proctor and Gamble Corporation; Department of Chemistry, Virginia Tech
Author Institution: Department of Chemistry, Virginia Tech; Department of Chemistry, Proctor and Gamble Corporation; Department of Chemistry, Virginia Tech