A conductor-like screening model for real solvents (COSMO-RS) was applied to the study of the amine−H2O−CO2 system. pK a values for 25 amines including a variety of alkanolamines and some cyclic or aromatic amines were calculated by the COSMO-RS method coupled with the density functional theory (DFT). The predictions of pK a values were compared using different DFT levels for geometry optimization and also with those based on another solvation model (SM5.4/A). The DFT-COSMO calculation at the BP/TZVP level has shown a relatively good correlation with experimental values for the 25 amines (R 2 ≅ 0.8) at a low computational cost. With this method, we have developed a calculation model to predict the equilibrium ratio between carbamate and bicarbonate anions in a CO2-loaded aqueous amine solution and have confirmed the validity of the prediction model by 13C NMR spectroscopy.

No abstract

No abstract

The article contains sections titled: 1. Introduction 2. Pyridine and Alkylpyridines 2.1. Properties 2.2. Production 2.2.1. Separation from Tar 2.2.2. Synthesis from Aldehydes or Ketones with Ammonia 2.2.3. Synthesis from Acrylonitrile and Ketones 2.2.4. Synthesis from Dinitriles 2.2.5. Dealkylation of Alkylpyridines 2.2.6. Synthesis of 5‐Ethyl‐2‐Methylpyridine from Paraldehyde and Ammonia 2.2.7. Synthesis from Nitriles and Acetylene 2.2.8. Other Synthetic Methods 2.3. Quality Specifications, Storage, and Transportation 2.4. Uses 2.5. Economic Aspects 3. Pyridine Derivatives 3.1. Vinylpyridines 3.2. Bipyridines 3.3. Quaternary Pyridinium Salts 3.4. Pyridine N ‐Oxides 3.5. Piperidines 3.6. Halopyridines 3.7. Pyridinecarbonitriles, Carboxylic Acids, and Carboxamides 3.8. Aminopyridines 3.8.1. 2‐Aminopyridine 3.8.2. Other Aminopyridines 3.9. Pyridinols 3.10. Pyridyl Alcohols 3.11. Pyridinecarbaldehydes 3.12. Pharmaceuticals and Agrochemicals 4. Toxicology 4.1. Acute Toxicity 4.2. Subacute and Chronic Toxicity 4.3. Mutagenicity and Ecotoxicity