Journal of Molecular Structure p. 471 - 480 (1990)
Update date:2022-08-12
Topics:
Groner, P.
Tolley, C. L.
Durig, J. R.
The microwave spectra of three isotopic species of methyl fluoroformate, CD3OCFO, CD2HOCFO and CH318OCFO have been measured and assigned.A barrier to internal rotation of 372+/-2 cm-1 has been obtained for three symmetric internal rotor species from internal rotation analyses.The rotational constants from five isotopic species have been used to determine an r0 structure for the s-trans conformer (methyl group trans to fluorine).The s-cis conformation is not compatible with the experimental data as the data lead to an unrealistically large COC angle.The fully optimized structure from ab initio calculations with the 6-31G* basis set which include electron correlation at the MP2 level is compared with the experimental structure and with earlier results from RHF/6-31G* calculations.
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