Conformational Analysis with Carbon-Carbon Coupling Constants. A Density Functional and Molecular Mechanics Study

Martin Stahl; Ulrich Schopfer; Gernot Frenking; Reinhard W. Hoffmann

doi:10.1021/jo970061o

Conformational Analysis with Carbon-Carbon Coupling Constants. A Density Functional and Molecular Mechanics Study

Martin Stahl, Ulrich Schopfer, Gernot Frenking, Reinhard W. Hoffmann

University of Marburg

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28 引用（Scopus）

摘要

For a 1,3-dimethylated model compound (1), ³Jcc coupling constants were calculated by a density functional (SOS-DFPT/IGLO) method using molecular mechanics as well as ab initio optimized geometries. Boltzmann averaging of the calculated coupling constants for individual conformers resulted in good agreement with the experimental data. The comparison to calculated values allows a more quantitative interpretation of the experimental coupling constants for the conformational analysis of open chain compounds.

源语言	英语
页（从-至）	3702-3704
页数	3
期刊	Journal of Organic Chemistry
卷	62
期	11
DOI	https://doi.org/10.1021/jo970061o
出版状态	已出版 - 1997
已对外发布	是

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abstract = "For a 1,3-dimethylated model compound (1), 3Jcc coupling constants were calculated by a density functional (SOS-DFPT/IGLO) method using molecular mechanics as well as ab initio optimized geometries. Boltzmann averaging of the calculated coupling constants for individual conformers resulted in good agreement with the experimental data. The comparison to calculated values allows a more quantitative interpretation of the experimental coupling constants for the conformational analysis of open chain compounds.",

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AU - Hoffmann, Reinhard W.

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AB - For a 1,3-dimethylated model compound (1), 3Jcc coupling constants were calculated by a density functional (SOS-DFPT/IGLO) method using molecular mechanics as well as ab initio optimized geometries. Boltzmann averaging of the calculated coupling constants for individual conformers resulted in good agreement with the experimental data. The comparison to calculated values allows a more quantitative interpretation of the experimental coupling constants for the conformational analysis of open chain compounds.

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Conformational Analysis with Carbon-Carbon Coupling Constants. A Density Functional and Molecular Mechanics Study

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