Molecular Structure of Cyclopropyl Chloride

Abstract

The pure rotational microwave spectra of seven isotopic species of cyclopropyl chloride have been examined and rotational constants assigned. The data are sufficient for a complete structure determination by the substitution method. The bond distances and bond angles obtained are r(C₁C₂)=1.513 Å, r(C₂C₃)=1.515 Å, r(CCl)=1.740 Å, average r(CH)=1.08 Å, ∠CCCl=118.7°, ∠ClCH=115.8°, and ∠HCH=116.2°. The quadrupole coupling constants of C₃H₅Cl³⁵ in the principal inertial axis system are χ_aa=—56.64 Mc/sec, χ_bb=36.72 Mc/sec, and χ_cc=19.92 Mc/sec. These values are consistent with χ_zz=—71.4 Mc/sec, and η_bond=0.029 if the z axis and the CCl internuclear line are assumed to coincide, and with χ_zz=—73.5 Mc/sec if the charge distribution near the chlorine nucleus is assumed to be cylindrically symmetric.