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- W2044861660 abstract "Abstract The geometries of trifluoromethyl, difluoromethyl, fluoromethyl and methyl isocyanides and cyanides were fully optimized in appropriate symmetry at the Hartree-Fock and MP2 levels with the 6-31G** basis set using the ab initio program GAUSSIAN 88. The C-N-C angle in the isocyanides and the C-C-N angle in the cyanides were held at 180.0° as test calculations showed little tendency for deviation away from linearity. The activation energy for each unimolecular isocyanide-to-cyanide isomerization has also been calculated, and it appears that each degree of fluorine substitution makes the isomerization energetically less favorable. Frequency calculations were carried out on all optimized geometries at the MP2 level. By comparing the calculated normal-mode vibrational frequencies with the available experimental data, we have been able to correct a mistake in the vibrational assignments for CF 3 NC as well as provide insight on the vibrational data of the other two fluorinated methyl isocyanides, CHF 2 NC and CH 2 FNC. In addition, the calculations allow one to ascertain a priori the relative pi-acceptor strength of these ligands. The aforementioned results will be compared and contrasted to those of SF 5 NC and SF 5 CN." @default.
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- W2044861660 date "1992-08-01" @default.
- W2044861660 modified "2023-09-30" @default.
- W2044861660 title "Fluorinated methylisocyanides and cyanides: a computational study" @default.
- W2044861660 doi "https://doi.org/10.1016/s0022-1139(00)80739-3" @default.
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