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

作者：Wang, Kedong^*; Zhang, Jing; Liu, Yufang

来源：Computational and Theoretical Chemistry, 2012, 982: 47-50.

DOI：10.1016/j.comptc.2011.12.009

• Ab initio
• 2-Allylphenol conformers
• Vertical ionization energies
• Photoelectron spectrum

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 la having the intramolecular hydrogen bond OH-pi 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 10.01 eV is contributed from the most stable conformer Ia, and the weak ionization band at 9.72 eV is from the next stable conformer IIb.

• 出版日期2012-2-15
• 单位河南师范大学; 华北水利水电大学