Trimethylsilyl trichloroacetate vibrational, structural and electronic properties and their comparison with related acetates

► Theoretical data indicate that there is only one conformer with Cs symmetry. ► Trimethylsilyl trichloroacetate is a convenient reagent for the silylation of phenols. ► The spectral features were subsequently assigned to the different normal modes of vibration. ► The lone pairs of Cl and F atoms an...

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Veröffentlicht in:	Vibrational spectroscopy 2013-03, Vol.65, p.124-131
Hauptverfasser:	Defonsi Lestard, M.E., Cobos Picot, R.A., Tuttolomondo, M.E., Ben Altabef, A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio calculations Acetates Carbon monoxide Constants Deviation DFT calculations Infrared spectroscopy Mathematical analysis Molecular structure Natural bond orbital analysis Orbitals Raman spectroscopy Trimethylsilyl trichloroacetate Wavenumber
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