Vibrational frequencies and structural determination of 3,5-dichloro-1,2,4-trithia-3,5-diborolane

Add time:08/27/2019    Source:sciencedirect.com

The normal mode frequencies and corresponding vibrational assignments of 3,5-dichloro-1,2,4-trithia-3,5-diborolane (B2S3Cl2) are examined theoretically using the Gaussian98 set of quantum chemistry codes. All normal modes were successfully assigned to one of six types of motion predicted by a group theoretical analysis (B–S stretch, B–Cl stretch, S–S stretch, S–B–S bend, B–Cl wag, B(SSCl) umbrella motion) utilizing the C2V symmetry of the molecule. The vibrational modes of the naturally isotopically substituted (1-10B and 2-10B) forms of B2S3Cl2 were also calculated and compared against experimental data.

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