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Volumn 70, Issue 21, 2005, Pages 8409-8416

Ene-diamine versus imine-amine isomeric preferences

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; CRYSTAL STRUCTURE; HYDROGEN BONDS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; SINGLE CRYSTALS; SYNTHESIS (CHEMICAL);

EID: 26844475696     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo051102g     Document Type: Article
Times cited : (17)

References (54)
  • 2
    • 26844442058 scopus 로고    scopus 로고
    • note
    • The benzoin condensation is technically a dimerization since the molecular weight of benzoin is twice that of benzaldehyde. Hence, the term "coupling" is used here to avoid the misleading descriptor "condensation" and is meant to apply generally to intermolecular and intramolecular reactions.
  • 38
    • 26844512294 scopus 로고    scopus 로고
    • note
    • The present electronic structure calculations are limited to the gas phase and detailed solvent models are beyond the scope of this paper. The calculations would likely be improved by employing continuum solvent models (like polarizable continuum (PCM) or conductor-like-screening (COSMOS)), although these consider general solvent molecules and would not capture specific hydrogen bonding with a particular type of solvent. Correcting the calculated gas-phase entropies for solvent effects may also offer some improvement on the present calculated Gibbs free energies. However, such corrections would not likely offer insight that greatly affects the present conclusions and these effects have, therefore, been neglected.
  • 41
    • 26844505249 scopus 로고    scopus 로고
    • note
    • Note that the uncertainty of these theoretical calculations is 1-3 kcal/mol. Accordingly, the energetic ordering of structures within this range cannot be made with unqualified certitude.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.