Are B…ClF bonds linear? The angular geometry of a pre-reactive complex of oxirane and chlorine monofluoride from rotational spectroscopy

✍ Scribed by H.I. Bloemink; C.M. Evans; J.H. Holloway; A.C. Legon

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 768 KB
• Volume: 251
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(96)00106-6

✦ Synopsis

A pre-reactive complex formed by oxirane and CIF was characterised through the ground-state rotational spectra of the isotopomers (CH2)20.-. 35CIF and (CH2)20.-. 37C1F. The complex has C s symmetry, with the O.-. C1-F nuclei confined to the symmetry (ac) plane. Determination of the complete CI nuclear quadrupole coupling tensor Xaa, Xbb-Xcc and Xac led to the equilibrium angle aaz between the CIF axis (z) and the a-axis directions. By fitting the observed rotational constants Ao, B 0 and C O under the assumption of unchanged monomer geometries and with aaz fixed the geometrical parameters r(O • -• Cl) = 2.437(2) ~,, $ = 112.7(1) ° and the deviation 0 ~ 2.91(3) ° from collinearity of the O • --CI-F nuclei were established.