NMR spectra and geometric structure of 3-methyl-3-cyanocyclopropene oriented in a liquid crystal

WIN-DAISY: Application to oriented molecules. Analysis and simulation of NEMA-NMR spectra

“…Various methods are used to minirnize the contributing errors [2][3][4][5][6][7][8]. Computer simulation of experimental spectra and calculation of A from the fitted parameters enables one to avoid errors related to the limited range of integration and to the presence of overlapping signals [7].…”

“…Assumed to be zero. 2 Taken from the isotropic spectrum [2]. 291 K. The spectrum was obtained with WM 250 NMR Bruker spectrometer at the Institute of Organic and Physical Chemistry in Kazan.…”

“…The intemal coupling JaB of the composite particle CH 3 does not affect the spectral appearance. The value of "/AB = 0.76 Hz derived from the isotropic spectrum [2] was small and assumed zero for the case of the nematic spectrum.…”

“…la and lb are congruent, WIN-DAISY found the optimal set of NMR parameters for compound I. For comparison an iteration with the program PAN-IC (Bruker), which is based on traditional line assignment procedure, was performed also [2] leading to results given in Table 1.…”

“…The Kazan research team has concentrated long-standing interests towards the NMR spectroscopy using liquid crystals [2][3][4][5][6][7]. This experimental knowledge and results were combined with the Dª group currently involved in spectral analysis and program development.…”