Vibrational frequencies and structural determination of Trifluoroboroxine (cas 13703-95-2)

Add time:09/07/2019    Source:sciencedirect.com

The normal mode frequencies and corresponding vibrational assignments of trifluoroboroxine in D3h symmetry are examined theoretically using the gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of assigned to one of five types of motion (B–F stretch, B–O stretch, B–F bend, O–B–O bend, and B(OOF) umbrella motion) predicted by a group theoretical analysis. By comparing the vibrational frequencies with IR and Raman spectra available in the literature, a set of scaling factors is derived. Molecular orbitals and bonding are examined.

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