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The calculation of 2 J (HH) couplings in benzyl groups
Author(s) -
Abraham R. J.,
Bakke J. M.
Publication year - 1978
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270110711
Subject(s) - dihedral angle , additive function , dihedral group , extension (predicate logic) , chemistry , coupling (piping) , coupling constant , crystallography , simple (philosophy) , physics , group (periodic table) , stereochemistry , computational chemistry , mathematics , quantum mechanics , materials science , mathematical analysis , molecule , organic chemistry , computer science , hydrogen bond , philosophy , epistemology , metallurgy , programming language
The results of FPT/INDO theory together with the observed 2 J(HH) coupling in benzyl groups (Ph · CH 2 X) leads to a simple equation 2 J(HH) = A+B cos θ+C cos 2θ where θ is the C.C.C.X dihedral angle, and X = C,H. The extension to other X substituents can be obtained from additivity rules.