Determination of the Central Bond Length in Hexaarylethanes by Nutation NMR Spectroscopy

Nino Yannoni; Bart Kahr; Kurt Mislow

doi:10.1021/ja00228a010

Determination of the Central Bond Length in Hexaarylethanes by Nutation NMR Spectroscopy

Nino Yannoni, Bart Kahr, Kurt Mislow

Chemistry

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

Abstract

The lengths of the central bonds, r_c, in [α,α'⁻¹³C₂]hexakis(2,6-di-tert-butyl-4-biphenylyl)ethane (1) and [α,α'⁻ ¹³C₂]hexakis(3,5-di-tert-butylphenyl)ethane (2) have been determined by nutation NMR spectroscopy. The dipolar spectra obtained by this method were compared with computed spectra in which the central bond length was the only adjustable parameter. Best fits of the experimental and computed spectra were found to correspond to a r_c value between 1.64 and 1.65 Å for both compounds. These results are in excellent agreement with the X-ray value of r_c in 2 and provide the first direct experimental evidence that the reported⁴ X-ray value of r_c in 1 is grossly in error.

Original language	English (US)
Pages (from-to)	6670-6672
Number of pages	3
Journal	Journal of the American Chemical Society
Volume	110
Issue number	20
DOIs	https://doi.org/10.1021/ja00228a010
State	Published - Sep 1988

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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title = "Determination of the Central Bond Length in Hexaarylethanes by Nutation NMR Spectroscopy",

abstract = "The lengths of the central bonds, rc, in [α,α'−13C2]hexakis(2,6-di-tert-butyl-4-biphenylyl)ethane (1) and [α,α'− 13C2]hexakis(3,5-di-tert-butylphenyl)ethane (2) have been determined by nutation NMR spectroscopy. The dipolar spectra obtained by this method were compared with computed spectra in which the central bond length was the only adjustable parameter. Best fits of the experimental and computed spectra were found to correspond to a rc value between 1.64 and 1.65 {\AA} for both compounds. These results are in excellent agreement with the X-ray value of rc in 2 and provide the first direct experimental evidence that the reported4 X-ray value of rc in 1 is grossly in error.",

author = "Nino Yannoni and Bart Kahr and Kurt Mislow",

year = "1988",

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doi = "10.1021/ja00228a010",

language = "English (US)",

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pages = "6670--6672",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

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T1 - Determination of the Central Bond Length in Hexaarylethanes by Nutation NMR Spectroscopy

AU - Yannoni, Nino

AU - Kahr, Bart

AU - Mislow, Kurt

PY - 1988/9

Y1 - 1988/9

N2 - The lengths of the central bonds, rc, in [α,α'−13C2]hexakis(2,6-di-tert-butyl-4-biphenylyl)ethane (1) and [α,α'− 13C2]hexakis(3,5-di-tert-butylphenyl)ethane (2) have been determined by nutation NMR spectroscopy. The dipolar spectra obtained by this method were compared with computed spectra in which the central bond length was the only adjustable parameter. Best fits of the experimental and computed spectra were found to correspond to a rc value between 1.64 and 1.65 Å for both compounds. These results are in excellent agreement with the X-ray value of rc in 2 and provide the first direct experimental evidence that the reported4 X-ray value of rc in 1 is grossly in error.

AB - The lengths of the central bonds, rc, in [α,α'−13C2]hexakis(2,6-di-tert-butyl-4-biphenylyl)ethane (1) and [α,α'− 13C2]hexakis(3,5-di-tert-butylphenyl)ethane (2) have been determined by nutation NMR spectroscopy. The dipolar spectra obtained by this method were compared with computed spectra in which the central bond length was the only adjustable parameter. Best fits of the experimental and computed spectra were found to correspond to a rc value between 1.64 and 1.65 Å for both compounds. These results are in excellent agreement with the X-ray value of rc in 2 and provide the first direct experimental evidence that the reported4 X-ray value of rc in 1 is grossly in error.

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Determination of the Central Bond Length in Hexaarylethanes by Nutation NMR Spectroscopy

Abstract

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