NMR and theoretical conformational investigations of some 3-substituted propionitriles
作者： M.F. Simeonov , I.P. Bangov , S.L. Spassov , R. Radeglia
DOI: 10.1016/0022-2860(80)85192-1
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摘要: Abstract The gauche/trans rotational isomerism of the compounds PhXCH 2 CH CN (X = O, NH, S) is investigated by means 1 H NMR, IR, semiempirical MO and molecular mechanics methods. It shown that in nonpolar solvents with X O S possess similar conformational behaviour (favoured trans conformation) whereas NH appears gauche favoured form. This difference explained presence a ... hydrogen bond. 13 C chemical shift/carbon atomic charge relationship also investigated.
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