邻间对-氯苯甲酸钠的NMRHC和振动光谱.PDF

1 Vol. 12, No. 1 1996 3 JOURNAL OF INORGANIC CHEMISTRY M arch, 1996 ( 1 , 13 ) NMR H C NM R , , , , , : 1 13 NMR ( H, C) AND VIBRATIONAL SPECTRA OF SODIUM o-, m-, AND p -CHLOROBENZOATES . 1 . 2 . 1* P Koczon H Baranska W Lewandowski 1 ( I nstitute of General Chemistry, Warsaw A gricultural University, S GGW , R akow iecka 26/ 30, 02 528 Warsaw , P oland) ( 2 , , 8, 01 793 , ) De artment of Technology Fund amentals I ndustrial Ch emistry Resear ch I nstitute Rydyg ier a W arsaw P oland Sodium o , m , and chlorobenzoates were under study . T he vibrational and NMR spectra of com pounds w ere recorded and studied. We have carried out single point calculations w ith energy optim ized molecules. To establish influence of chlorine and sodium on t he electronic charge distribut ion in the , , , molecule we have compared experimental data for ortho m and chlorobenzoat es w ith those for sodium benzoate, and o , m , and chlorobenzoic acids, respect ively . Conclusions drawn from various met hods are the same and indicate that chlorine and sodium perturbate the arom atic system of benzoic acid T he charact er. of chlorine and sodium influence depends on position of chlorine in t he ring Correlation betw een calculat ed. formal charge on carbon at oms and their chemical shifts were sugges