环芳类化合物紫外光电子能谱的Xα理论研究

The Study of the Ultraviolet Photoelectron Spectra for Cyclophanes by the Improved MS-Xa Method

本文应用重叠模型多重散射Xα自洽场方法分析对位环芳([2.2]Paracyclophane)及其氟代化合物(1,1,2,2,9,9,10,10-Octafluoro[2.2]Paracyclophane)和1,5-Cyclooctadivne分子的前线分子轨道的相互作用,Through-Space和Through-Bond相互作用对分子能级的影响.考察分子中苯环发生弯曲对分子轨道相互作用的影响,进一步从过渡态方法计算分子轨道的电离能,计算结果和实验符合较好,同时还反映了氟取代后所产生的全氟效应.

With the assistance of the improved MS-Xa method, the Through-Space and Through-Bond interactions of the molecule orbitals in [2.2]paracyclophane, 1, 1, 2, 2, 9, 9, 10, 10-Octafluoro[2.2]paracyclophane, and 1, 5-cyclooctadiyne are carried out. The influenee of the board benzene rings on the . interactions are analyzed. The ionizatation potentials of molecule orbitals are calculated, and the results are good agreement with the experiment.