Мақаланы E-mail арқылы жіберу 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
- Авторлар: Belen’kii L.1, Nesterov I.1, Chuvylkin N.1
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Мекемелер:
- N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
- Шығарылым: Том 67, № 11 (2018)
- Беттер: 1971-1977
- Бөлім: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/243153
- DOI: https://doi.org/10.1007/s11172-018-2316-z
- ID: 243153
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Аннотация
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.
Авторлар туралы
L. Belen’kii
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Хат алмасуға жауапты Автор.
Email: libel31@mail.ru
Ресей, 47 Leninsky prosp., Moscow, 119991
I. Nesterov
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Email: libel31@mail.ru
Ресей, 47 Leninsky prosp., Moscow, 119991
N. Chuvylkin
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Email: libel31@mail.ru
Ресей, 47 Leninsky prosp., Moscow, 119991
