Gundersena, Snefrid published the artcileThe molecular structure, conformation, potential to internal rotation and force field of 2,2-difluoroacetamide as studied by gas electron diffraction and quantum-chemical calculations, Category: amides-buliding-blocks, the main research area is difluoroacetamide mol structure conformation potential function DFT MP2 HF.
CHF2CONH2 was studied by electron diffraction (ED), ab initio HF, MP2 and d. functional theory calculations using a 6-311++G** basis set. The calculations give 1 conformation where 1 of the C-F bonds is almost orthogonal to the C-C-O-N skeleton plane and a planar NH2 group except for MP2, which predicts a slightly pyramidal NH2 group. The mol. force field was determined, and the fundamental frequencies were assigned and compared with the limited spectroscopic data available for this mol. The refined structural parameters were determined using constrained ED, i.e., ab initio results are included as constraints in the anal. Uncertainties are 1 standard deviation from least-squares refinement using a diagonal weight matrix and inclusion of the uncertainty in the electron wavelength. The structural parameters are compared with those of related amides. The barrier height at the syn conformation, V0, and the min. of the potential-energy function, φmin, are determined as 2.8(5) kJ mol-1 and 35(1)°, resp., which agree with theor. calculations The barrier height at the anti conformation, V180, was fixed to its calculated value of 20.3 kJ mol-1.
Journal of Molecular Structure published new progress about Conformation. 359-38-6 belongs to class amides-buliding-blocks, name is 2,2-Difluoroacetamide, and the molecular formula is C2H3F2NO, Category: amides-buliding-blocks.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics