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

Research output: Contribution to journal › Article › peer-review

28 Scopus citations

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.

Original language	English
Pages (from-to)	3702-3704
Number of pages	3
Journal	Journal of Organic Chemistry
Volume	62
Issue number	11
DOIs	https://doi.org/10.1021/jo970061o
State	Published - 1997
Externally published	Yes

Access to Document

10.1021/jo970061o

Cite this

@article{0bce734b54594fe09cd96e39a652564a,

title = "Conformational Analysis with Carbon-Carbon Coupling Constants. A Density Functional and Molecular Mechanics Study",

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.",

author = "Martin Stahl and Ulrich Schopfer and Gernot Frenking and Hoffmann, {Reinhard W.}",

year = "1997",

doi = "10.1021/jo970061o",

language = "英语",

volume = "62",

pages = "3702--3704",

journal = "Journal of Organic Chemistry",

issn = "0022-3263",

publisher = "American Chemical Society",

number = "11",

}

TY - JOUR

T1 - Conformational Analysis with Carbon-Carbon Coupling Constants. A Density Functional and Molecular Mechanics Study

AU - Stahl, Martin

AU - Schopfer, Ulrich

AU - Frenking, Gernot

AU - Hoffmann, Reinhard W.

PY - 1997

Y1 - 1997

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=0000576559&partnerID=8YFLogxK

U2 - 10.1021/jo970061o

DO - 10.1021/jo970061o

M3 - 文章

AN - SCOPUS:0000576559

SN - 0022-3263

VL - 62

SP - 3702

EP - 3704

JO - Journal of Organic Chemistry

JF - Journal of Organic Chemistry

IS - 11

ER -

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

Abstract

Access to Document

Other files and links

Fingerprint

Cite this