邻、间、对-氯苯甲酸钠的NMR(1H,13C)和振动光谱

摘要

Sodium o-, m-, and p-chlorobenzoates were under study. The vibrational and NMR spectra of compounds were recorded and studied. We have carried out single point calculations with energy optimized molecules. To establish influence of chlorine and sodium on the electronic charge distribution in the molecule, we have compared experimental data for ortho, m-, and p- chlorobenzoates with those for sodium benzoate, and o-, m-, and p-chlorobenzoic acids, respectively. Conclusions drawn from various methods are the same and indicate that chlorine and sodium perturbate the aromatic system of benzoic acid. The character of chlorine and sodium influence depends on position of chlorine in the ring. Correlation between calculated formal charge on carbon atoms and their chemical shifts were suggested.%研究了邻、间、对-氯苯甲酸钠并记录了这些化合物的NMR和振动光谱.用能量合适的分子做了单点计算,确立了氯和钠对分子中电荷分布的影响,并对邻、间、对氯苯甲酸钠分别与苯甲酸钠以及邻、间、对氯苯甲酸做了比较.从各种不同的方法中得出的结论是相同的,且表明氯和钠影响了苯甲酸的芳香体系,氯和钠的影响特征取决于氯在环上的位置,并在碳原子上计算的形式电荷和它的化学位移之间提出相关性.