ISSN:
0009-2940
Keywords:
Hydroxylamine, O-methyl-N,N-bis(trifluoromethyl)-, gas-phase structure of
;
Electron diffraction
;
Calculations, ab initio
;
Chemistry
;
Inorganic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The molecular structure of (CF3)2NOCH3 was determined by gas electron diffraction. The molecular intensities were reproduced by use of a single 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 effect is of minor importance to this compound. The following skeletal geometric parameters (bond lengths [pm] and angles [°] with 3-s̰ 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 structure is well reproduced by the ab initio calculations.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cber.19961290610
Permalink
