Modern methods for estimation of ionization constants of organic compounds in solution
The review considers main up-to-date approaches to the calculation of ionization constants of organic compounds in solutions. Methods based on quantum-chemical calculations, continuum solvent models, cluster models, and quantitative structure-property relationships are discussed. The results of calc...
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| Veröffentlicht in: | Russian journal of organic chemistry 2011-10, Vol.47 (10), p.1445-1467 |
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| container_end_page | 1467 |
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| container_issue | 10 |
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| container_title | Russian journal of organic chemistry |
| container_volume | 47 |
| creator | Zevatskii, Yu. E. Samoilov, D. V. |
| description | The review considers main up-to-date approaches to the calculation of ionization constants of organic compounds in solutions. Methods based on quantum-chemical calculations, continuum solvent models, cluster models, and quantitative structure-property relationships are discussed. The results of calculations of p
K
a
values by different methods, obtained in the past decade, are compared. |
| doi_str_mv | 10.1134/S1070428011100010 |
| format | Article |
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K
a
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K
a
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K
a
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| identifier | ISSN: 1070-4280 |
| ispartof | Russian journal of organic chemistry, 2011-10, Vol.47 (10), p.1445-1467 |
| issn | 1070-4280 1608-3393 |
| language | eng |
| recordid | cdi_crossref_primary_10_1134_S1070428011100010 |
| source | SpringerNature Journals |
| subjects | Chemistry Chemistry and Materials Science Organic Chemistry Review |
| title | Modern methods for estimation of ionization constants of organic compounds in solution |
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