Ab initio study of the mechanisms of intermolecular and intramolecular [4+2] cycloaddition reactions of conjugated enynes

Ab initio study of the mechanisms of intermolecular and intramolecular [4+2] cycloaddition reactions of conjugated enynes Full article

Journal

Journal of Physical Organic Chemistry
ISSN: 0894-3230 , E-ISSN: 1099-1395

Output data

Year: 2001, Volume: 14, Number: 2, Pages: 109-121 Pages count : 13 DOI: 10.1002/1099-1395(200102)14:2<109::aid-poc344>3.0.co;2-j

Authors

Ananikov Valentine P. ¹

Affiliations

1	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospect 47, Moscow 117913, Russia

The mechanisms of intermolecular and intramolecular enyne [4 + 2] cycloaddition reactions were investigated in detail using high-level ab initio methods. The structures of all transition states and intermediates were located using the MP2 method, potential energy surfaces were calculated at the MP2, MP3, MP4(SDQ), MP4(SDTQ), CCSD and CCSD(T) theory levels and the solvent effect was studied within PCM model.

Ananikov V.P.
Ab initio study of the mechanisms of intermolecular and intramolecular [4+2] cycloaddition reactions of conjugated enynes
Journal of Physical Organic Chemistry. 2001. V.14. N2. P.109-121. DOI: 10.1002/1099-1395(200102)14:2<109::aid-poc344>3.0.co;2-j WOS Scopus OpenAlex

Web of science:	WOS:000166886000007
Scopus:	2-s2.0-0001563239
OpenAlex:	W2049198159

DB	Citing
OpenAlex	24
Scopus	25
Web of science	23