Tetrahedron p. 621 - 634 (1995)
Update date:2022-08-03
Topics:
Wilcox, Craig S.
Kim, Eun-il
Romano, David
Kuo, Lung Huang
Burt, Arthur L.
Curran, Dennis P.
Electron withdrawing groups have a strong effect on hydrogen bonding to aryl ureas.The effect of para substituents modestly exceeds the effect of meta substituents.Among common substituent parameters, ?- (ρ = 1.77, r2 = 0.988) is found to be the best predictor for the observed effects of para substituents in aryl ureas.Semi-empirical and ab initio methods are used to calculate charge distributions in substituted benzene derivatives and in these ureas.A comparison of experimental and predicted (AM1, STO3G, 321-G*, 631-G**) dipole moments of benzene derivatives is presented.It is shown that calculated surface electric potentials for these thioureas succesfully predict the relative hydrogen bonded association energies.
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