Abstract
The millimeterwave spectra of F 2 10BOH and F 2 11BOH (difluorohydroxyborane) have been measured in their ground vibrational state. Accurate rotational and centrifugal distortion constants have been determined. The equilibrium geometry and anharmonic force fields have been calculated at the CCSD(T) level of theory. The ab initio centrifugal distortion constants and rotation–vibration interaction constants are compared to the experimental values. Some discrepancies are found and discussed. Particularly, it is explained why the semi-experimental structure is not reliable. The best equilibrium structure is: r e (BF cis) = 132.29 pm, r e (BF trans) = 131.29 pm, r e (BO) = 134.48 pm, r e (OH) = 95.74 pm, ∠ e (FBF) = 118.36°, ∠ e ( F cisBO) = 122.25°, and ∠ e (BOH) = 113.14°.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.