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1 Polish Journal of Chemistry

1 2009

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Diazene, a Potential New Hydrogen Bond Donor and Acceptor with Blue-Shifted N-H Stretching Modes: A Theoretical Study

Karpfen A., Liedl E., Wolschann P.

Polish Journal of Chemistry

2009

Vol. 83, nr 5

933-942

The structure and vibrational spectra of hydrogen-bonded complexes formed between trans-HNNH (diazene or diimide) and the fluoromethanes CH3F, CH2F2, and CHF3 are stud ied at the MP2/6-311++G(2d,2p) level. For each fluoromethane, complex structures were detected in which diazene plays either the role of a hydrogen bond do nor or a hydrogen bond acceptor. In addition to the well-known blue shifts of the fluoromethane C–H stretch ing frequencies, blue-shifted N–H stretching frequencies are predicted for the diazene molecule, irrespective of whether HNNH acts as do nor or acceptor. It is shown that this finding can be interpreted as a consequence of the negative intramolecular coupling (NIC) between N–N and N–H stretching degrees of free domin the isolated HNNH molecule which, upon complex formation, leads to a negative intramolecular response (NIR)