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Volumn 52, Issue 12, 2011, Pages 1245-1249

Quantum mechanical inspection of the Diels-Alder approach to biaryls mechanism

Author keywords

Biaryl; Cycloaddition; Diels Alder; M06 2X; Stepwise

Indexed keywords

1 CARBOMETHOXY CYCLOHEXADIENE; 1,3,5 CYCLOOCTATRIENE; 2 CHLORO 6 NITROPHENYLACETYLENE; ALKADIENE; BIARYL DERIVATIVE; BIPHENYL DERIVATIVE; CYCLOHEXADIENE DERIVATIVE; PHENYLACETYLENE; UNCLASSIFIED DRUG;

EID: 79951764309     PISSN: 00404039     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.tetlet.2011.01.026     Document Type: Article
Times cited : (7)

References (56)
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    • note
    • For the cycloaddition between phenylacetylene and cyclohexadiene both a concerted and stepwise transition state can be located. This indicates that the lack of a concerted transition state is due to substituent effects in alkyne 1 and diene 2 that polarize the frontier orbitals.
  • 34
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    • Although counterpoise corrections do not alter the energy difference between syn and anti transition structures, the basis-set superposition error was estimated to be 2.5 kcal/mol for Syn-TS-1 and 2.6 kcal/mol for Anti-TS-1. 21.
    • Although counterpoise corrections do not alter the energy difference between syn and anti transition structures, the basis-set superposition error was estimated to be 2.5 kcal/mol for Syn-TS-1 and 2.6 kcal/mol for Anti-TS-1. 21. Grimme, S. J. Comput. Chem. 2006, 27, 1787.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.