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- W2022998927 abstract "The mechanisms of long-range spin–spin coupling constants involving the methylene protons and the 13 C nucleus of the cyano group are discussed for benzyl cyanide. Analysis of the 1 H nmr spectrum of benzyl cyanide-8- 13 C in benzene-d 6 solution yields n J(H,CH 2 ) and n J(H, 13 CN) for n = 4–6. Similar data are reported for the 2,6-dichloro and 2,6-difluoro derivatives, together with some sign determinations. n J( 13 C, 13 CN), n = 1–5, are given for the three compounds. It is shown that all these parameters are consistent with a small barrier to internal rotation about the [Formula: see text] bond in benzyl cyanide in solution. Computations at various levels of molecular orbital theory agree that this barrier is small. The n J( 13 C, 13 CN) imply a stabilization in polar solvents of the conformation in which the cyano group of benzyl cyanide lies in a plane perpendicular to the benzene plane. The molecular orbital calculations indicate a predominantly twofold nature of the internal barrier, although a significant fourfold component is also present. The coupling constants cannot discern the presence of the fourfold component for benzyl cyanide nor for its 2,6-difluoro derivative. 1 J( 13 C, 13 CN) is solvent dependent. A table of the computed sidechain geometries is appended." @default.
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- W2022998927 date "1986-10-01" @default.
- W2022998927 modified "2023-10-18" @default.
- W2022998927 title "Mechanisms of 1H,1H; 1H,13C; and 13C,13C spin–spin coupling constants in benzyl cyanide and some derivatives. Experimental and theoretical estimates of internal rotational potentials" @default.
- W2022998927 doi "https://doi.org/10.1139/v86-333" @default.
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