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The structural parameters of closo-[B 6 H 5 F] 2-  with C 4v  symmetry have been determined by MP2/6-31G* optimization. They reveal typical B-F and B-B bond lenghts of 143.4 and 172.5 -173.9 pm, respectively. A frequency analysis at the same theoretical level has been performed. The vibrational spectra of [B 6 H 5 F] 2-  labelled with  10 B,  11 B and D have been additionally assigned by normal coordinate analysis based on a modified valence force field using the ab initio structure parameters. With a set of 10 force constants (e.g. f d (BB)=1.92, f d (BF)=5.25 mdyn/Å) a good agreement between observed and calculated frequencies can be achieved. The results correspond with the scaled (F scale =0.97) ab initio frequencies and assignments.

zeitschrift für naturforschung b

ab-initio-Rechnungen, Schwingungsspektren und Normalkoordinatenanalyse von closo-[B 6 H 5 F] 2–  / ab initio Calculations, Vibrational Spectra, and Normal Coordinate Analysis of closo-[B 6 H 5 F] 2–