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Volumn 129, Issue 14, 2007, Pages 4401-4409

Tuning the Bergman cyclization by introduction of metal fragments at various positions of the enediyne. Metalla-Bergman cyclizations

Author keywords

[No Author keywords available]

Indexed keywords

BERGMAN CYCLIZATION; METAL FRAGMENTS; METALLA BERGMAN CYCLIZATIONS; METALLABENZENE CHEMISTRY;

EID: 34247151192     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja068884v     Document Type: Article
Times cited : (33)

References (75)
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    • An angular parameter τ maybe used to classify the geometry of pentacoordinate compounds. It is defined as τ, α- β)/60, where α and β are the two largest L-M-L angles, and α ≥ β. A perfect trigonal bipyramid has α, 180° and β, 120°, thus τ, 1, whereas in a perfect square pyramid α, β, i.e, τ, 0, a Addison, A. W, Rao, T. N, Reedijk, J, Rijn, v. J, Verschoor, G. C. J. Chem. Soc. Dalton. Trans. 1984, 1349-1356
    • An angular parameter τ maybe used to classify the geometry of pentacoordinate compounds. It is defined as τ = (α- β)/60, where α and β are the two largest L-M-L angles, and α ≥ β. A perfect trigonal bipyramid has α = 180° and β = 120°, thus τ = 1, whereas in a perfect square pyramid α = β, i.e., τ = 0. (a) Addison, A. W.; Rao, T. N.; Reedijk, J.; Rijn, v. J.; Verschoor, G. C. J. Chem. Soc. Dalton. Trans. 1984, 1349-1356.
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    • Details can be found in the Supporting Information.
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    • The potential energy surfaces for the rearrangement of osmaenediyne 6 computed with BLYP/SDD, B3LYP/LANL2DZ, and BLYP/LANL2DZ are reported in the Supporting Information.
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    • Note again, as we discussed in the text around structure 8, that we avoid a discussion of the bond order of the various bonds but do give their computed lengths.
    • Note again, as we discussed in the text around structure 8, that we avoid a discussion of the bond order of the various bonds but do give their computed lengths.
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    • The HOMO and LUMO of singlet 8, 8′, 11, 11′, and 15 are shown in the Supporting Information.
    • The HOMO and LUMO of singlet 8, 8′, 11, 11′, and 15 are shown in the Supporting Information.
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    • Eight potential isomers arising in the Berry pseudorotation of 13 were optimized. Two trigonal bipyramids and two square pyramids collapsed to complex 13 ([0] kcal/mol). Three other isomers (including one trigonal bipyramid and two square pyramids) transformed into a trigonal bipyramidal structure 7 kcal/mol less stable than 13. One optimized trigonal bipyramid was +11 kcal higher in energy than 13.
    • Eight potential isomers arising in the Berry pseudorotation of 13 were optimized. Two trigonal bipyramids and two square pyramids collapsed to complex 13 ([0] kcal/mol). Three other isomers (including one trigonal bipyramid and two square pyramids) transformed into a trigonal bipyramidal structure 7 kcal/mol less stable than 13. One optimized trigonal bipyramid was +11 kcal higher in energy than 13.
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    • The reaction energies for the hydrogenation of metallabenzynes 8, 11, and 15 are given in the Supporting Information.
    • The reaction energies for the hydrogenation of metallabenzynes 8, 11, and 15 are given in the Supporting Information.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.