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Designing Molecular Flip-Flops - DFT-Investigations on the Enantiomerization of Hetero Helicenes

Alzoubi, Basam M.

Zeitschrift für anorganische und allgemeine Chemie (1950), 2014-04, Vol.640 (5), p.986-993 [Periódico revisado por pares]

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Título:
Designing Molecular Flip-Flops - DFT-Investigations on the Enantiomerization of Hetero Helicenes
Autor: Alzoubi, Basam M.
Assuntos: Activation barrier ; Computational chemistry ; Enantiomerization ; Helicenes ; Heterocyclic compounds ; Heterocyclic compounds, Computational chemistry
É parte de: Zeitschrift für anorganische und allgemeine Chemie (1950), 2014-04, Vol.640 (5), p.986-993
Notas: istex:5FC21BEB8AC5F391A3F1B9DBF5BA3AC56B4385BF
ArticleID:ZAAC201300555
Deutsche Forschungsgemeinschaft
ark:/67375/WNG-SNMCD2Q0-W
Descrição: Enantiomerization of the heterocyclic compounds PyPhXPhPy, PyXXPhPy, PyXPhXPy and PyXXXPy with furan (X = O), thiophene (X = S), and selenophene (X = Se), were studied by quantum chemical calculations [B3LYP/6‐31G* and MP2(full)/6‐311+G**//B3LYP/6‐31G*]. The activation barriers for the helicene compounds and twist angle decrease in the order PyPhSePhPy > PyPhSPhPy > PySePhSePy > PySeSePhPy > PySPhSPy. Electronic and steric factors of the helicene compounds affect the enantiomerization process and activation energy barrier.
Editor: Weinheim: WILEY-VCH Verlag
Idioma: Inglês;Alemão

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