Energy barriers to degenerate rearrangements of long-lived carbocations: quantum chemical calculations vs. experiment

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

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

Authors

Genaev A. M. , Shubin V. G.

Affiliations

1	(Данные Web of science) Russian Acad Sci, NN Vorozhtsov Novosibirsk Inst Organ Chem, Siberian Branch, Novosibirsk 630090, Russia

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.

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

Published print:

Jun 1, 2006

Web of science	WOS:000242652000023
Scopus	2-s2.0-33750706914
Elibrary	13510634
OpenAlex	W2035177011