论文部分内容阅读
本文以EHMO方法对2,2,6,6-四甲基哌啶-1-氧自由基(I)-溶剂双分子体系进行了量子化学计算。结果表明,溶剂分子从不同方向接近自由基(I)分子,与自由基分子相互作用的程度和对自由基分子电子结构产生的影响不同;不同溶剂与自由基(I)的相互作用对其电子结构的影响也不同.由不同溶剂-自由基(I)相互作用引起氮氧自由基(I)分子构型的改变,产生相应的不同的自旋密度分布,定性地解释了溶剂极性对哌啶氮氧自由基ESR a_N的影响和混合溶剂中氮氧自由基的优先溶剂化现象。
In this paper, EHMO method for 2,2,6,6-tetramethylpiperidine-1-oxygen free radical (I) - solvent bimolecular system quantum chemical calculations. The results show that the solvent molecules from different directions close to the free radical (I) molecule, the degree of interaction with the free radical molecules and the electronic structure of the free radical molecules have different effects; different solvents and free radicals (I) interaction of its electronic The influence of different solvent-free radical (I) interaction on the molecular configuration of nitrogen and oxygen radicals (I) is also different, resulting in a correspondingly different spin density distribution. The influence of the nitroxide radical ESR a_N and the preferential solvation of the nitroxide radicals in the mixed solvents.