A theoretical HSAB study of the acidity of carbon acids CH3Z

Journal of the Brazilian Chemical Society

Universidad de Santiago, Santiago, Chile¹  Rezende, Marcos C.¹ 

关键词: acidity;    carbon acids;    HSAB theory;    Fukui functions;   

DOI  :  10.1590/S0103-50532001000100010

学科分类：化学（综合）

来源: SciELO

【 摘 要 】

DFT-based HSAB theory provides the chemist with a variety of descriptors that have been successfully correlated with properties such as acidity / basicity and reactivity of organic molecules.Since the original definition of these descriptors1-3 the theory has been tested with a variety of properties. Examples include the gas-phase basicity of amines4,5, the calculation of electronegativities and hardness values for substituents6, the acidity of alcohols7, of substituted acetic acids8 and phenols9. An example of the prediction of the unknown acidities of a family of compounds is provided by the calculation of pKa values of hydrofullerenes, based on correlations with various organic acids10.This potential use of theoretical tools is particularly interesting in those cases where a direct measurement of a given property poses experimental difficulties, even in the

【 授权许可】

Unknown