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Ab initio study of the mechanisms of intermolecular and intramolecular [4 + 2] cycloaddition reactions of conjugated enynes
Author(s) -
Ananikov Valentine P.
Publication year - 2001
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/1099-1395(200102)14:2<109::aid-poc344>3.0.co;2-j
Subject(s) - chemistry , intramolecular force , cycloaddition , intermolecular force , ab initio , computational chemistry , transition state , conjugated system , ab initio quantum chemistry methods , catalysis , stereochemistry , organic chemistry , molecule , polymer
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. Copyright © 2001 John Wiley & Sons, Ltd.