Energy barriers to degenerate rearrangements of long-lived carbocations: quantum chemical calculations vs. experiment Научная публикация
| Журнал |
Russian Chemical Bulletin
ISSN: 1066-5285 , E-ISSN: 1573-9171 |
||
|---|---|---|---|
| Вых. Данные | Год: 2006, Том: 55, Номер: 6, Страницы: 1085-1088 Страниц : DOI: 10.1007/s11172-006-0381-1 | ||
| Ключевые слова | carbocation; degenerate rearrangement; quantum chemical calculations; density functional theory; energy barrier | ||
| Авторы |
|
||
| Организации |
|
Реферат:
Density functional calculations of energy barriers to degenerate rearrangements of long-lived carbocations that occur by 1,2-shifts of various atoms and groups were performed. The results obtained were compared with the available experimental data. Good agreement was found for hydrocarbon migrants. Possible reasons of discrepancies in the case of hydrogen migrant and migrants containing heteroatoms are discussed.
Библиографическая ссылка:
Genaev A.M.
, Shubin V.G.
Energy barriers to degenerate rearrangements of long-lived carbocations: quantum chemical calculations vs. experiment
Russian Chemical Bulletin. 2006. V.55. N6. P.1085-1088. DOI: 10.1007/s11172-006-0381-1 WOS Scopus РИНЦ OpenAlex
Energy barriers to degenerate rearrangements of long-lived carbocations: quantum chemical calculations vs. experiment
Russian Chemical Bulletin. 2006. V.55. N6. P.1085-1088. DOI: 10.1007/s11172-006-0381-1 WOS Scopus РИНЦ OpenAlex
Даты:
| Опубликована в печати: | 1 июн. 2006 г. |
Идентификаторы БД:
| Web of science: | WOS:000242652000023 |
| Scopus: | 2-s2.0-33750706914 |
| РИНЦ: | 13510634 |
| OpenAlex: | W2035177011 |