STRUCTURE OF O-METHYL-N,N-BIS(TRIFLUOROMETHYL)HYDROXYLAMINE, (CF3)(2)NOCH3

The molecular structure of (CF3)(2)NOCH3 was determined by gas electro n diffraction. The molecular intensities were reproduced by use of a s ingle conformation with syn orientation of the O-CH3 group relative to the nitrogen lone pair. This was confirmed by ab initio calculations (HF/3-21G(), polarization functions only on nitrogen, and MP2/6-31G*) . The observed structure demonstrates that the generalized anomeric ef fect is of minor importance to this compound. The following skeletal g eometric parameters (bond lengths [pm] and angles [degrees] with 3-sig ma uncertainties) were derived: N-C 142.9(7), N-O 142(3), O-C 145(3), CNC 118.0(9), CNO 108.1(17), and NOC 109.4(17). The experimental struc ture is well reproduced by the ab initio calculations.