Abstract
Abstract[15N]Tribromoacetonitrile was synthesized with an isotopic content of 99.4% and its Raman spectrum was recorded in the range 4000–50 cm−1; depolarization ratios were also measured. The isotopic shifts arising from 15N were determined and interpreted. The fundamental vibrations of Br3CCN and also some overtones, combinations and difference bands were assigned. The molecular structure of tribromoacetonitrile was studied employing GAUSSIAN‐ 82 ab initio theoretical calculations and the Teller‐Redlich isotopic product rule was applied by assuming the following geometrical parameters: CN = 1.163 Å, CC = 1.479Å, BrC = 1.950Å, <BrCBr = 110.33° and <CCBr = 108.58°.
Published Version
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