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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)
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Strony
933--942
Opis fizyczny
Bibliogr. 41 poz., rys.
Twórcy
autor
autor
autor
- University of Vienna, Institute for Theoretical Chemistry, Währinger Straße 17, A-1090 Vienna, Austria FAX: +43 1 4277 9527, alfred.karpfen@univie.ac.at
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BUJ7-0015-0036