Theoretical Calculations of pKa Values for Substituted Carboxylic Acid
Six different methods of determination have been used for studying ten derivatives of carboxylic compounds. Semi-empirical (AM1 and PM3), Hartree Fock (HF/STO-3G and HF/3-21G), and Density Function Theory (DFT/STO-3G and DFT/6-31G) were employed to calculate many physical theoretical parameters. Th...
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| Principais autores: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Northern Technical University
2021-12-01
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| coleção: | NTU Journal of Pure Sciences |
| Assuntos: | |
| Acesso em linha: | https://journals.ntu.edu.iq/index.php/NTU-JPS/article/view/142 |
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