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Progress in Chemistry 2008, Vol. 20 Issue (09): 1241-1250   Next Articles

Special Issue: 计算化学

• Review •

Quantum Chemistry Computation on pKa Values of Organic Compounds in Solution

Liu Yuanhai1 Wang Yongjian2 Yu Ao1** Zhang Xinrui1 Li Jiuhong1   

  1. (1. Central Laboratory, College of Chemistry, Nankai University, Tianjin 300071, China; 2. College of Life Sciences, Key Laboratory of Bioactive Materials, Ministry of Education, Nankai University, Tianjin 300071, China)
  • Received: Revised: Online: Published:
  • Contact: Yu Ao
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Finding a theoretical calculation method to obtain the accurate solvation free energy and pKa value so as to verify or complement the experimental data has long been an important aspect for many theoretical chemists. In this review, an overview of quantum chemistry computation research achievements concerning solvation free energy and pKa value of organic compounds in aqueous or organic mediums with the PCM solvation model in the recent few years is presented. The accuracy and characteristics of different computational methods are also discussed.
Key words: pKa, condensed phase acidity, quantum chemistry computation, polarizable continum model(PCM)

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