Assignment of photoelectron spectra of the 2-allylphenol with the help of electron propagator theory

Abstract

Four low-lying conformers (Ia, Ib, IIa, IIb) of 2-allylphenol are studied by density function theory (B3LYP) with the aug-cc-pVDZ basis set. The conformer Ia having the intramolecular hydrogen bond OH---π is the most stable. The photoelectron spectrum (PES) of 2-allylphenol recorded by Kowshi et al. (2001) [14] are reassigned on the basis of the present electron propagator theory calculations. The results show that the strong ionization band at 10.01eV is contributed from the most stable conformer Ia, and the weak ionization band at 9.72eV is from the next stable conformer IIb.