Year 2005, Month 1 (Section Full Articles, Page 149)
Generation and IR spectra of ionic and molecular complexes
of aluminum chloride with tert- and sec-butyl chlorides
M. I. Shilina,* R. V. Bakharev, A. V. Petukhova, and V. V. Smirnov
Sec-butyl and tert-butyl cations were first stabilized upon cocondensation of aluminum
chloride and haloalkanes (2-chlorobutane and 2-chloro-2-methylpropane, respectively) and
their IR spectra and thermal stability investigated. Aluminum chloride anions participating in
stabilization of carbenium ions were revealed. Ionic complexes and both 1:1 and 2:1 molecular
complexes of reagents were detected and their IR spectra studied. Quantum-chemical calculations at the PBE level of density functional theory with inclusion of electron correlation were
employed to optimize the geometric parameters and to determine the vibrational frequencies of
aluminum chloride, butyl chlorides, and their complexes of various compositions. The structures of the associates observed were determined on the basis of comparison of the experimental
and calculated vibrational spectra.
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