Study of the effects of coupling by NMR spectroscopy 16.1H-1H spin-spin coupling constants in phenyl alkyl ethers

9-Borafluorene derivatives 1 (9-R = Et (a), Ph (b), Cl (c), NEt2 (d)), the pyridine adduct 1py+ and 1,2-(2,2′-biphenylylene)-1,2-diethyldiborane(6) (3), were studied by 11B and 13C NMR spectroscopy to obtain a fairly complete data set for the first time. The molecular structure of the doubly hydrogen-bridged 1,2-diphenylenediborane 3 was determined by X-ray diffraction. The gas-phase structures of the compounds 1, related derivatives, and of some doubly hydrogen-bridged 1,2-diphenylenediboranes were optimized by quantum chemical calculations (B3LYP/6-311+G(d,p) level of theory) and NMR parameters, such as chemical shifts, 11B chemical shift tensors and indirect nuclear 13C–11B spin–spin coupling constants were calculated at the same level of theory and compared with experimental data.

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15N–13C spin–spin coupling constants in some aniline derivatives

Canadian Journal of Chemistry ◽

10.1139/v76-120 ◽

1976 ◽

Vol 54 (5) ◽

pp. 833-839 ◽

Cited By ~ 25

Author(s):

Roderick E. Wasylishen

Keyword(s):

Fourier Transform ◽

Nmr Spectroscopy ◽

Bond Order ◽

Coupling Constants ◽

Spin Coupling ◽

Aniline Derivatives ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Order Comparison ◽

Mo Theory

Nitrogen–carbon spin–spin coupling constants in aniline-15N and some of its derivatives have been measured using 13C Fourier transform nmr spectroscopy. Observed values of 1J(15N,13C) in these aniline derivatives are dependent on the nature of the substituent as well as the solvent. Observed values of 1J(15N,13C) in the amino fragment of a number of amine derivatives are linearly related to the corresponding 1J(15N,H) values in these compounds. The 1J(15N,13C) values in these compounds also appear to be related to the N(s)—C(s) bond order. Comparison of observed 1J(15N,13C) values in a number of compounds with those calculated using INDO–MO theory indicate that 1J(15N,13C) in aniline and its derivatives is negative, that is, 1K(N,C) is positive. Observed and calculated 15N–13C spin–spin coupling constants over two and three bonds are also presented.

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69/71Ga and 115In NMR Spectroscopy of Lithium Tetra(tert-butyl)gallate and -indate: Spin-Spin Coupling Constants 1J(69/71Ga,13C) and 1J(115In,13C)

Zeitschrift für Naturforschung B ◽

10.1515/znb-2009-0106 ◽

2009 ◽

Vol 64 (1) ◽

pp. 41-46

Author(s):

Bernd Wrackmeyer ◽

Elena V. Klimkina

Keyword(s):

Nmr Spectroscopy ◽

Dft Calculations ◽

Nmr Spectra ◽

Coupling Constants ◽

Spin Coupling ◽

Tert Butyl ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

First Time

The 13C, 69/71Ga and 115In NMR spectra of lithium tetra(tert-butyl)gallate and -indate were measured under various conditions. It proved possible to determine for the first time the coupling constants 1J(69/71Ga,13C) = 182 Hz/232 Hz and 1J(115In,13C) = 310±10 Hz for these metallates under conditions for solvent-separated ions. DFT calculations [B3LYP/6-311+G(d,p)] were carried out for organogallium compounds such as tri(tert-butyl)gallium, trimethylgallium and tetramethylgallate in order to predict and confirm coupling constants 1J(Ga,13C).

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ChemInform Abstract: NMR SPECTROSCOPY OF ORGANIC SELENIUM AND TELLURIUM COMPOUNDS. II. CARBON-13 AND SELENIUM-77 CHEMICAL SHIFTS AND CARBON-13-SELENIUM-77 SPIN-SPIN COUPLING CONSTANTS IN SYMMETRIC DIARYL DISELENIDES

Chemischer Informationsdienst ◽

10.1002/chin.197914049 ◽

1979 ◽

Vol 10 (14) ◽

Author(s):

G. A. KALABIN ◽

D. F. KUSHNAREV ◽

L. M. KATAEVA ◽

L. V. KASHNURNIKOVA ◽

R. I. VINOKUROVA

Keyword(s):

Nmr Spectroscopy ◽

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

Organic Selenium ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Vinylsilylferrocenes and Ethynyl(vinyl)silylferrocenes. Synthesis, Multinuclear Magnetic Resonance Study and DFT Calculations

Zeitschrift für Naturforschung B ◽

10.5560/znb.2014-4020 ◽

2014 ◽

Vol 69 (6) ◽

pp. 704-714 ◽

Cited By ~ 1

Author(s):

Bernd Wrackmeyer ◽

Elena V. Klimkina

Keyword(s):

Nmr Spectroscopy ◽

Magnetic Resonance ◽

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

Magnetic Resonance Study ◽

Nmr Parameters ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Multinuclear Magnetic Resonance

Ferrocenylsilanes with various functions at silicon (chlorine, vinyl, ethynyl) were prepared and studied by multinuclear magnetic resonance methods (1H, 13C, 29Si NMR spectroscopy). The gasphase geometries of the silanes were optimized by calculations at the B3LYP=6-311+G(d,p) level of theory, and NMR parameters (chemical shifts δ13C, δ29Si, spin-spin coupling constants) were calculated at the same level of theory.

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