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Volumn 10, Issue 17, 2004, Pages 4324-4333

Theoretical study of the electrocyclic ring closure of hydroxypentadienyl cations

Author keywords

Density functional calculations; Electrocyclic reactions; Nazarov reaction; Pentadienyl cation; Pericyclic reaction

Indexed keywords

ACTIVATION ENERGY; CHEMICAL BONDS; HYDROXYLATION; ISOMERIZATION; POSITIVE IONS; SEPARATION;

EID: 4644249343     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200400037     Document Type: Article
Times cited : (94)

References (80)
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    • note
    • For a straightforward comparison of geometric parameters for the different pentadienyl cations described in the text, the numbering indicated in Scheme 1 for 1 was adopted.
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    • note
    • The ring-current model is applied to the transition structure of the Nazarov reaction (3 ts).
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    • note
    • A representation of the HOMO of in-7 ts showing the orientation of the oxygen relative to the helical array and its interaction with the forming bond, can be found in the Supporting Information.
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    • note
    • These reactions have been described previously at the MP2/6-31G* level of theory (see ref. [15]).
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    • note
    • 15: qC1 = 0.56457, qC5 = -0.36928; in-15 ts: qC1 = 0.343801, qC5 = -0.48219; out-15: qC1 = 0.55833, qC5 = -0.36905; out-15 ts: qC1 = 0.30818, qC5 = -0.49167.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.