Molecular structure of phosgene as studied by gas electron diffraction and microwave spectroscopy: The rz structure and isotope effect

Abstract

The r z structure of phosgene has been determined by a joint analysis of the electron diffraction intensity and the rotational constants as follows: r z( CO) = 1.1785 ± 0.0026 A ̊ , r z( CCl) = 1.7424 ± 0.0013 A ̊ , ∠ z;ClCCl = 111.83 ± 0.11°, where uncertainties represent estimated limits of experimental error. The effective constants representing bond-stretching anharmonicity have been obtained from an analysis of the isotopic differences in the r z structure: a 3( CO) = 2.9 ± 0.9 A ̊ −1 , a 3( CCl) = 1.6 ± 0.4 A ̊ −1 . The equilibrium bond distances have been estimated from the r z structure for the normal species and from the anharmonic constants to be r e( CO) = 1.1756 ± 0.0032 A ̊ , r e( CCl) = 1.7381 ± 0.0019 A ̊ .