Rotational Spectra of Substituted Diazirines. III. Methylchlorodiazirine

摘要

Groundhyphen;state rotational spectra of CH335ClCN2and CH337ClCN2have been assigned, and the derivedr0structural parameters are:rlpar;NNrpar;thinsp;equals;thinsp;1.241thinsp;plusmn;thinsp;0.005 Aring;, rlpar;CClrpar;thinsp;equals;thinsp;1.743thinsp;plusmn;thinsp;0.01 Aring;, rlpar;CCrpar;thinsp;equals;thinsp;1.498thinsp;plusmn;thinsp;0.01 Aring;, angsph;Csngbnd;Csngbnd;Clthinsp;equals;thinsp;116.7deg;thinsp;plusmn;thinsp;1.0deg;, angsph;CCN2thinsp;equals;thinsp;124.5deg;thinsp;plusmn;thinsp;1.0deg;, andangsph;NCNthinsp;equals;thinsp;50.2deg;thinsp;plusmn;thinsp;0.5deg;. The internalhyphen;rotation splittings for CH335ClCN2yield a barrier to internal rotation of 1689thinsp;plusmn;thinsp;10 cal moleminus;1. The Cl quadrupole coupling constants (megahertz) for CH335ClCN2arekhgr;aathinsp;equals;thinsp;minus;66.51, khgr;bbthinsp;equals;thinsp;32.91, khgr;ccthinsp;equals;thinsp;33.60and for CH337ClCN2arekhgr;aathinsp;equals;thinsp;minus;53.07, khgr;bbthinsp;equals;thinsp;26.40, khgr;ccthinsp;equals;thinsp;26.67. The nitrogen quadrupole splittings were generally unresolved.