Molecular structures of acetyl fluoride and acetyl iodide

Add time:08/05/2019    Source:sciencedirect.com

The molecular structures of acetyl fluoride and acetyl iodide have been determined by making use of the average distances obtained in the present study together with the moments of inertia reported in the literature. The large amplitude theory for a molecule with an internal top was used in the joint analysis. The thermal-average values of internuclear distances rg and the bond angles in the zero-point average structure Φz are as follows: rg(C-O) = 1.185 ±0.002 \̊rA, rg(C-F) = 1.362± 0.002 Å, rg(C-C) = 1.505±0.002 Å, rg(C-H) = 1.101 ±0.004 Å, Φz(OCF) = 120.7°±0.4°,Φz(CCF) = 110.5° ± 0.5°, Φz(HCH) = 109.3°±0.6° tilt(CH3) = 0.1°±1°, for acetyl fluoride; rg(C=O) = 1.198±0.013 \̊rA, rg(C-I) = 2.217±0.009 Å, rg(C-C) = 1.492±0.015 \̊rA, rg(C-H) = 1.101 ± 0.004 Å, Φz(OCI) = 119.5°± 0.8°,Φz(CCI) = 111.7°±0.9°, Φz(HCH) = 110.8°±0.8° and tilt(CH3) = 1.7°+5.4° for acetyl iodide. The uncertainties represent the estimated limits of error. The barriers V3 to internal rotation have been reanalyzed making use of the effective moments of inertia of the methyl top estimated on the basis of the large amplitude theory and resulted in 1039 and 1176 cal mol−1 for acetyl fluoride and acetyl iodide, respectively. The structure parameters have been compared with those of other CH3COX (X = Cl, Br, H, CH3) type molecules.

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