Comparative Analysis of Models to Predict Acid-Base Dissociation Constant

摘要：

Acid-base dissociation constant,pKa,which defines the ionization degree of organiccompounds,is an important parameter for their toxicity and environmental behaviorand fate.At present there are numerous studies on theoretical prediction of pKa values.In order to compare the performance of different methods in pKa prediction referringto special dissociation groups,we selected three typical methods,which are quantumchemical method（QC）,sophisticated increment method SPARC including MOtheory and fragment-based ACD,and carried out calculation on ca.1200 organic acidsand bases.

关键词： 酸碱解离常数 有机化合物 量子化学

作者: Haiying Yu Ralph Kühne Ralf-Uwe Ebert Gerrit Schüürmann

作者单位: UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research,Permoserstr. 15, UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research,Permoserstr. 15, UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstr. 15

会议类型: 国内会议

会议名称: 第五届全国环境化学大会会议

会议地点: 大连

会议语种:英文

页码: 665

在线出版日期: 2008-11-05（万方平台首次上网日期，不代表论文的发表时间）