Abstract
A theoretical investigation of SBH and a bicomplex ion, [(Fe III (SBH)2)]+ is used as a basis to control and clarify previous vibrational assignments for complexes formed between iron and ligands related to SBH. Main conclusions are the following: 1. Complexation shifts the vC=0 vibration by about 100 cm−1 towards low wavenumbers. 2. vC=N and δHC=N modes are enhanced by complexation. 3. In the complex, the enhanced vC=N mode hides the amide II vibration. 4. The vφ-O- stretching mode is expected to be near 1400 cm−1 in the complex. 5. Point 1 provides a criterion for carbonyl involvement in complexation. Points 2 and 4 are possible probes for hydrazide nitrogen and phenate involvement. 6. Despite ab initio calculations, the vibration at 1360 cm−1 is, as previously, assigned to the amide III mode.
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