Study On The Relationship Between ～(13)C NMR Chemical Shifts Of Aliphatic Compounds And Structure Parameters

Chemistry is a more practical subject. Its study content includes composition,structure,property of substance and change-law of their interdependence. Now, thousands of new moleculars have occurred. It is not satisfied with chemists to gain the activity/property of compounds by the means of conventional experimental methods. Thus, it is worthy of being studied the Quantitative Structure-Activity/Property Relationship(QSAR/QSPR). As a branch of QSAR/QSPR—Quantitative Structure-Spectrum Relationship(QSSR), it has become more and more being concerned and studied by many scientists, especially in simulation and prediction of 13C NMR chemical shift. So, the research work is on rising. Though there are quantities of researches about compounds structure parameters and 13C NMR chemical shift, mostly centralize in alkanes, researches about heteroatom compounds are nearly reported.The thesis began with molecular structure of compounds, based on the theory of Nuclear Magnetic Resonance(NMR), combined with the factors of affecting 13C NMR chemical shift, deduced the theory models of simulating the 13C NMR chemical shift about partly aliphatic compounds(aldehyde, ketone, carboxylic acid, ester, alcohol, amine, halogenated hydrocarbon). And the models gave satisfying resultsthrough test. Listed below is an outline of this work:1. The theory model of simulating the 13C NMR chemical shift about carbonyl compounds was deduced: 8 =a+b 2 PEI+ c 2 qx. And 62 number 13C NMR chemical shift of carbonyl compounds(aldehyde, ketone, carboxylic acid, ester and so on) were simulated by this, calculated values are basically agreement with experimental values.2. The theory model of simulating the 13C NMR chemical shift about alcohol was deduced:8 =a + b ( E PEI)+ c (INI)+d (INI/ E PEI)+e (E PEI/ INI)+ E finHJ+F y -oh And we proved its rationality by 348 number carbon atoms of primary alcohols, secondary alcohols and tertiary alcohols.3. The theory model of simulating the 13C NMR chemical shift about amine compounds was deduced:8 =a+b E PEI+cINI+d a +e 3 +f YAnd we proved its rationality by 142 number carbon atoms of primary amines, secondary amines and tertiary amines.4. The theory model of simulating the 13C NMR chemical shift about partly halogenated hydrocarbon was deduced.(1) 1-chlorohydrocarbonand 1-bromoalkane:8 =a+b(INI)+c(INI/EPEI)+dNca+eNcp(2) 2—chlorohydrocarbon:8 =a+b( E PEI)+c(INI)+d(INI/ E PEI)+eNc"...