Energy barriers to degenerate rearrangements of long-lived carbocations: quantum chemical calculations vs. experiment Full article
| Journal |
Russian Chemical Bulletin
ISSN: 1066-5285 , E-ISSN: 1573-9171 |
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| Output data | Year: 2006, Volume: 55, Number: 6, Pages: 1085-1088 Pages count : DOI: 10.1007/s11172-006-0381-1 | ||
| Tags | carbocation; degenerate rearrangement; quantum chemical calculations; density functional theory; energy barrier | ||
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Abstract:
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.
Cite:
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
Dates:
| Published print: | Jun 1, 2006 |
Identifiers:
| Web of science: | WOS:000242652000023 |
| Scopus: | 2-s2.0-33750706914 |
| Elibrary: | 13510634 |
| OpenAlex: | W2035177011 |