Quantum chemical studies of azoles 13. Specific solvation effect on the calculated energetic parameters of the electrophilic substitution mechanism in thiazole via elimination–addition schemes
Energetic characteristics of electrophilic substitution reactions (hydroxonium ion as a model electrophile) in thiazole via the elimination–addition schemes in a wide range of pH of the medium were revealed on the basis of the results of analysis of quantum chemical calculations performed using the...
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| Veröffentlicht in: | Russian chemical bulletin 2018-11, Vol.67 (11), p.1971-1977 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
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| container_end_page | 1977 |
|---|---|
| container_issue | 11 |
| container_start_page | 1971 |
| container_title | Russian chemical bulletin |
| container_volume | 67 |
| creator | Belen’kii, L. I. Nesterov, I. D. Chuvylkin, N. D. |
| description | Energetic characteristics of electrophilic substitution reactions (hydroxonium ion as a model electrophile) in thiazole
via
the elimination–addition schemes in a wide range of pH of the medium were revealed on the basis of the results of analysis of quantum chemical calculations performed using the DFT/B3LYP/6-31G(d) and DFT/B3LYP/6-31
++
G(d,p) methods taking into account specific solvation effects. |
| doi_str_mv | 10.1007/s11172-018-2316-z |
| format | Article |
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via
the elimination–addition schemes in a wide range of pH of the medium were revealed on the basis of the results of analysis of quantum chemical calculations performed using the DFT/B3LYP/6-31G(d) and DFT/B3LYP/6-31
++
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via
the elimination–addition schemes in a wide range of pH of the medium were revealed on the basis of the results of analysis of quantum chemical calculations performed using the DFT/B3LYP/6-31G(d) and DFT/B3LYP/6-31
++
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via
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++
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| identifier | ISSN: 1066-5285 |
| ispartof | Russian chemical bulletin, 2018-11, Vol.67 (11), p.1971-1977 |
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| subjects | Chemistry Chemistry and Materials Science Chemistry/Food Science Full Articles Heterocyclic compounds Inorganic Chemistry INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY Organic Chemistry PH VALUE Quantum chemistry QUANTUM MECHANICS SOLVATION Substitution reactions THIAZOLES |
| title | Quantum chemical studies of azoles 13. Specific solvation effect on the calculated energetic parameters of the electrophilic substitution mechanism in thiazole via elimination–addition schemes |
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