Further study of the microwave spectrum of chlorine lsocyanate: The substitution structure and nuclear quadrupole coupling |
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Authors: | WH Hocking ML Williams MCL Gerry |
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Institution: | Department of Chemistry, The University of British Columbia, Vancouver, B.C. V6T 1W5, Canada |
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Abstract: | The microwave spectra of three further isotopic species of chlorine isocyanate (35Cl15N12C16O, 37Cl15N12C16O, 35Cl14N13C16O) have been measured. From them we have obtained rotational constants, centrifugal distortion constants, and nuclear quadrupole coupling constants. The data are combined with earlier data (1) to confirm the planarity of the molecule, and to give a full substitution structure as follows: ; ; ; < (ClNC) = 118°50′ ± 30′; < (NCO) = 170°52′ ± 30′, with Cl and O trans. We have also calculated the chlorine and nitrogen quadrupole coupling constants using the SCF-MO-CNDO method, and have obtained good agreement with the measured values. Evidence for in-plane π-bonding at nitrogen has been obtained. |
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