- 作者: 陳成
- 作者服務機構: Department of Chemistry, Chung Cheng Institute of Technology, Ta-Hsi, Taoyuan, Taiwan 335
- 中文摘要: The author et al. has recently developed a s-p separation model CNDO-MO method. Naphthalene, anthracene and their derivatives including Cl and CH/sub 3/ substituted functional groups have been selected for the MO calculation. The computational results of both the ionization potentials and the dipole moments are compatible with current experimental values. We here introduce a concept of the HOMO repulsive bond order (P/sub .mu..nu.//sup p(HOMO)/). Then it is calculated in addition to repulsive bond order (P/sub .mu..nu.//sup p/) developed previously in this work. The result shows that both HOMO eigenvalues and the P/sub .mu..nu.//sup p(HOMO)/ are the useful and powerful quantities for the predictions of reactivity and positional selectivity of the Diels Alder reaction.
- 英文摘要: --
- 中文關鍵字: Introducing P/sub .mu..nu.//sup p(HOMO)/; aromatics including naphthalene; anthracene and their derivatives.
- 英文關鍵字: Introducing P/sub .mu..nu.//sup p(HOMO)/; aromatics including naphthalene; anthracene and their derivatives.