Microwave spectrum, torsional frequency, barrier to internal rotation and structure of the BCl2 group in phenylboron dichloride
- 1 January 1978
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 74, 896-903
- https://doi.org/10.1039/f29787400896
Abstract
The microwave spectra of three isotopic species (C6H5 11B35Cl2, C6H5 11B35Cl37Cl and C6H5 10B35Cl2) of phenylboron dichloride have been observed. The spectra of the first four excited torsional states of C6H5 11B35Cl2 and the first two excited torsional states of C6H5 11B35Cl37Cl have been assigned, the variation of the inertial defect with torsional quantum number gives a torsional frequency of 37 ± 2 cm–1 and a barrier to internal rotation of V2= 13.6 ± 0.8 kJ mol –1. The rs structure of the BCl2 group is rB–Cl= 176.0 ± 0.8 pm and ClBCl = 121.7 ± 0.5°. With the assumption of regular benzene ring (rC–C= 139.7 pm and rC–H= 108.4 pm) a least squares fitting procedure to the observed rotational constants gives the following structural parameters rB–Cl= 176.0 ± 0.8 pm, rB–C= 155.6 ± 1.4 pm and ClCl = 121.8 ± 0.4°.Keywords
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