Spectroscopic and theoretical studies on intramolecular OH–π hydrogen bonding in 4-substituted 2-allylphenols†‡
Abstract
C) orbitals of the two conformers a and b and differ in energy by ΔIP(C
C). Alternatively, ΔIP(C
C) can be determined indirectly from comparison of the PE spectra of the respective
C) values between 0.3 and 1.1 eV were found. Frequency shifts Δν(OH) of the O–H vibration in CHCl3 solution were measured by
C), Δν(OH) values and substituent constants it is established how substituents in 4-position affect the intramolecular OH–π hydrogen bond. The investigations demonstrate that the ΔIP(C
C) data can be used as descriptors for this intramolecular interaction.