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• W4238295024 endingPage "242" @default.
• W4238295024 startingPage "229" @default.
• W4238295024 abstract "2,2,2-Trifluoroacetamide (TFA) has been studied by electron diffraction (ED), ab initio Hartree-Fock (HF), density functional theory (DFT), and MP2 calculations. The calculations give one conformation with one of the CF bonds anti to the CO bond and a planar NH2 group, except for MP2/6–311 + + G∗∗, which predicts a slightly pyramidale NH2 group. A molecular force field has been determined, and the fundamental frequencies have tentatively been assigned. The refined structural parameters were determined using constrained ED, i.e. ab initio results are included as constraints in the analysis. The structural parameters are: rg(N−H4) = 1.040(4), rg(CO) = 1.211(2), rg(C−N) = 1.362(4), rg = 1.562(1), rg(C−F7) = 1.347(1), ∠αOCN = 126.5(2), ∠αCCN = 116.3(4), ∠αCCF7 = 111.9(1), and ∠αCNH4 = 118.5(11). Bond distances are in Å and bond angles in degrees. Uncertainties are one standard deviation from least squares refinement using a diagonal weight matrix and inclusion of the uncertainty in the electron wavelength. The structural parameters have been compared with related amides. The Fourier coefficients V3 and V6 in the potential to internal rotation of the CF3 group, V(α) = 1/2∗V3∗(1 − cos(3∗α)) + 1/2∗V6∗(1 − cos(6∗α)), are determined to be 2.7(4) and − 0.7(3) kJ/mol, respectively. The syn barrier is experimentally determined to be 2.6(4) kJ/mol, which is in good agreeent with theoretical calculations." @default.
• W4238295024 created "2022-05-12" @default.
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• W4238295024 date "1998-04-01" @default.
• W4238295024 modified "2023-09-29" @default.
• W4238295024 title "The molecular structure, conformation, potential to internal rotation and force field of 2,2,2-trifluoroacetamide as studied by gas electron diffraction and quantum chemical calculations" @default.
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• W4238295024 doi "https://doi.org/10.1016/s0022-2860(97)00427-4" @default.
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