Vibronic and cation spectroscopy of p-ethynylaniline

• Main Authors: Su, Yi-jin, 蘇億晉
• Other Authors: Tzeng, Wen-bih
• Format: Others
• Language: zh-TW
• Published: 2011
• Online Access: http://ndltd.ncl.edu.tw/handle/34709323543168061007

碩士 === 國立臺灣師範大學 === 化學系 === 100 === We applied the resonant two-photon ionization and mass-analyzed threshold ionization spectroscopic techniques to record the vibronic and cation spectra of p-ethynylaniline. The cation spectra were obtained by ionizing via the 00, 121, and 11 levels of the electronically excited S1 state. The S1 ← S0 electronic excitation and the adiabatic ionization energies were found to be 32 656 ± 2 cm-1 and 61 270 ± 5 cm-1, respectively. We have also performed the quantum chemical and density functional theory calculations to assign spectral bands and to provide reasonable interpretion for our experimental finds. The results show that most of the observed strong spectral bands result from the in-plane ring deformation. In addition, the ethynyl and amino substituents can affect the electronic excitation and the adiabatic ionization energies and molecular vibrations.