The electronic structure of substituted iminoboranes

We report optimized geometries and harmonic frequencies of substituted iminoboranes of the form XBNY, with X and Y equal to: H, CH3, NH2, OH and F. All the structures were optimized at the HF/6-31G*, HF/6-31+G*, HF/6-311++G**, HF/cc-pVDZ, CCSD/cc-pVDZ levels of theory. Monosubstituted iminoboranes were also optimized and their harmonic frequencies calculated at the CCSD(T)/cc-pVTZ level. We examine substituents and combinations of substituents that break the linearity in iminoborane (H–BN–H), yielding trans structures. Some disubstituted iminoboranes require inclusion of correlation to find the non-linear minimum energy structure, and their effects are not additive.