A theoretical study on the photoelectron spectroscopy of cyclobutene and 1,2-difluorocyclobutene

• Main Authors: CHU, YU-MIN, 朱育民
• Other Authors: CHANG, JIA-LIN
• Format: Others
• Language: zh-TW
• Published: 2017
• Online Access: http://ndltd.ncl.edu.tw/handle/af5b58

碩士 === 國立臺中教育大學 === 科學教育與應用學系碩士班 === 105 === This research aimed to study the photoelectron spectroscopy of cyclobutene and 1,2-difluorocyclobutene with quantum-chemistry computation methods. The equilibrium geometries and harmonic vibrational frequencies of cyclobutene, 1,2-difluorocyclobutene, and their cations were computed by using the density functional theory (B3LYP, B3PW91 and M06-2X functionals) in conjunction with the aug-cc-pVTZ basis sets. The photoelectron spectra of cyclobutene and 1,2-difluorocyclobutene were simulated by computing Franck-Condon factors with the approach developed by our group. The adiabatic ionization energies of both molecules were obtained by extrapolating the CCSD(T)/aug-cc-pVXZ(X = D, T, Q, 5) energies to the complete basis set limit. The simulated photoelectron spectrum and calculated adiabatic ionization energy of cyclobutene are in agreement with experiment. While the experimental photoelectron spectrum of 1,2-difluorocyclobutene has not yet been reported, this research predicts its photoelectron spectrum and serves as a reference for future experimental studies.