Vibrational frequencies and structural determination of dewar benzene
نویسندگان
چکیده
منابع مشابه
Rearrangement of Dewar benzene derivatives studied by DFT.
Skeletal rearrangement of a series of substituted Dewar benzenes to biaryl products was studied with DFT methods. Excellent agreement of calculated free energies of activation with experimental kinetic data was achieved. Two different transition states were proposed to be involved in the rearrangement. The reaction path was studied both by static intrinsic reaction coordinate (IRC) calculations...
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چکیده ندارد.
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ژورنال
عنوان ژورنال: Journal of Molecular Structure: THEOCHEM
سال: 2004
ISSN: 0166-1280
DOI: 10.1016/j.theochem.2004.03.042