PPP-SCF-Cl法研究双醌及其相应酚类分子结构与其氧化还原作用的相关性

基金项目: 国家自然科学基金

STUDY ON THE RELATIONSHIP BETWEEN MOLECULAR STRUCTURE AND HALF-WAVE REDUCTION POTENTIAL FOR QUINONES AND THEIR CORRESPONDING HYDROQUINONES WITH PPP-SCF-CI PROGRAM

摘要: 本文运用PPP-SCF-CI法对双醌及其相应酚类化合物进行了量子化学研究,获得分子轨道及其能级、电子云密度、键级等参数。通过分析分子轨道得知:双醌类化合物的半波还原电位(E_(1/2)~(red)),随共轭环扩大而减小,相应的酚类化合物的E(1/2)~(red)随共轭环扩大而增加,并从理论上对此结论作了解释。
- PPP-SCF-CI法 /
- 分子轨道 /
- 半波还原电位 /
- 醌类化合物 /
- 酚类化合物
Abstract: This paper deals with application of PPP-SCF-CI program, with which quinones and their corresponding hydroquinones have been calculated as well. It was confirmed that the half-wave reduction potential values of quinones show a negative shift (i,e.,no easi
- PPP-SCF-CI program /
- Molecular orbital(MO) /
- Half wave reduction potential: Quinones: Hydroquinones