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Structure of O ‐Methyl‐ N,N ‐bis(trifluoromethyl)hydroxylamine, (CF 3 ) 2 NOCH 3
Author(s) -
Casper Bernd,
Jakob Jens,
Minkwitz Rolf,
Oberhammer Heinz
Publication year - 1996
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.19961290610
Subject(s) - chemistry , ab initio , lone pair , crystallography , molecular geometry , trifluoromethyl , bond length , ab initio quantum chemistry methods , anomeric effect , nitrogen , computational chemistry , molecule , stereochemistry , crystal structure , anomer , alkyl , organic chemistry
The molecular structure of (CF 3 ) 2 NOCH 3 was determined by gas electron diffraction. The molecular intensities were reproduced by use of a single conformation with syn orientation of the O–CH 3 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‐s̀ 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.