A multinuclear NMR study of some cyclic phosphonic diamides

1H,13C,15N and31p NMR data are presented for four cyclic phosphonic diamides. In tenns of useful structural infonnation it is found that the31p chemical shifts and1J(31P_15N) couplings are the most sensitive parameters to variations in molecular structure.

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The structure of 1,1,3-trimethyl-Δ2- pyrazolinium perchlorate: An X-ray crystallographic and GIAO/DFT multinuclear NMR study

Spectroscopy An International Journal ◽

10.1155/2004/258712 ◽

2004 ◽

Vol 18 (4) ◽

pp. 605-611 ◽

Cited By ~ 6

Author(s):

Glenn P. A. Yap ◽

Ibon Alkorta ◽

José Elguero ◽

Nadine Jagerovic

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Excellent Agreement ◽

Crystal And Molecular Structure ◽

Chemical Shifts ◽

Biological Properties ◽

X Ray ◽

Multinuclear Nmr ◽

Nmr Study

The crystal and molecular structure of 1,1,3-trimethyl-Δ2-pyrazolinium perchlorate has been determined and compared with those of other pyrazolinium salts (both 1,1 and 1,2-substituted). Reported13C and15N chemical shifts for a series of related pyrazolines have been compared with GIAO/DFT calculations, with excellent agreement. The combination of the biological properties of pyrazolines with those of the perchlorate anion in the same molecule will be discussed.

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Dynamisches Verhalten dimerer 1,3,2,4λ2-Diazasilastannetidine und -plumbetidine in Lösung — eine Multikern-NMR-Studie/Dynamic Behaviour of Dimeric 1,2,3,4λ2-Diazasilastannetidines and -plumbetidines in Solution — a Multinuclear NMR Study

Zeitschrift für Naturforschung B ◽

10.1515/znb-1989-0308 ◽

1989 ◽

Vol 44 (3) ◽

pp. 288-292 ◽

Cited By ~ 16

Author(s):

Bernd Wrackmeyer ◽

Klaus Horchler ◽

Hong Zhou ◽

Michael Veith

Keyword(s):

Low Temperature ◽

Dynamic Process ◽

Room Temperature ◽

Dynamic Behaviour ◽

The Other ◽

Multinuclear Nmr ◽

Nmr Data ◽

Nmr Study ◽

Intramolecular Process

1,3-Diisopropyl-2,2-dimethyl-1,3,2,4λ2-diazasilastannetidine (1b) and -plumbetidine (2b) are dimeric [(1b)2, (2b)2] in solution. At room temperature the structure of (1b)2 is fluxional. The dynamic behaviour is interpreted - on the basis of 1H. 13C, 29Si and 119Sn NMR data - as an intramolecular process in which the four-membered rings keep their identity. Such a process involves either concerted opening of the two coordinative Sn - N bonds and mutual slippage of the two rings, or consecutive cleavage of one of the coordinative Sn - N bonds and rotation about the other one. At room temperature the dimer (2b)2 is in equilibrium with its monomer 2b, whereas at low temperature the dynamic process corresponds to that established for (1b)2. In solutions which contain a mixture of the dimers (1b)2 and (2b)2, the presence of the mixed dimer 1b/2b can be proved unambiguously by consistent 29Si, 119Sn and 207Pb NMR data.

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The Molecular Structure of Allenes and Ketenes, XI Semiempirical Calculations of 1H-Chemical Shifts of Allenes

Zeitschrift für Naturforschung B ◽

10.1515/znb-1977-1116 ◽

1977 ◽

Vol 32 (11) ◽

pp. 1296-1303 ◽

Cited By ~ 8

Author(s):

W. Runge

Keyword(s):

Molecular Structure ◽

Boundary Conditions ◽

Chemical Shifts ◽

Quantitative Description ◽

Algebraic Model ◽

Coupling Constants ◽

Semiempirical Calculations ◽

Proton Coupling ◽

Nmr Data ◽

Proton Chemical Shifts

A comparison between calculated and observed values demonstrates that “ansätze” derived from an algebraic model in connection with appropriate boundary conditions are able to account for a quantitative description of the proton chemical shifts of allenes.Correlations of the proton chemical shifts with other NMR data, such as 13C-chemical shifts and one-bond carbon-proton coupling constants, reveal some insigths into the nature of the 1H substituent chemical shifts of alienes.

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Cyclic Aluminophosphinate: Molecular Structure, and Solid-State Multinuclear NMR Study

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426500108546642 ◽

2001 ◽

Vol 169 (1) ◽

pp. 277-280

Author(s):

Thierry Azais ◽

Christian Bonhomme ◽

Laure Bonhomme-Coury ◽

Jacqueline Vaissermann ◽

Philippe Bertani ◽

...

Keyword(s):

Molecular Structure ◽

Solid State ◽

Multinuclear Nmr ◽

Nmr Study

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Characterization of the 2,2′-bipyridine chelates of lanthanum(III) in acetonitrile. A 1H, 13C, 17O, and 139La NMR study

Canadian Journal of Chemistry ◽

10.1139/v93-056 ◽

1993 ◽

Vol 71 (3) ◽

pp. 377-383 ◽

Cited By ~ 8

Author(s):

Monique Fréchette

Keyword(s):

Coordination Sphere ◽

Chemical Shifts ◽

Complexation Reaction ◽

Complex Species ◽

H Nmr ◽

Nmr Data ◽

Nmr Study ◽

Close Proximity ◽

Coordinated Water

We have investigated the reaction between La(NO3)3•6H2O and 2,2′-bipyridine (bipy) in acetonitrile by means of 139La, 17O, 13C, and 1H NMR spectroscopy. The 139La spectra show up to three different sites with variable intensities attributed to solvated La(III) ions and to two complex species with one or two bipy moieties in the La(III) coordination sphere. 17O NMR indicates that during the complexation reaction, the coordinated water is totally displaced from the coordination sphere whereas the nitrate groups remain coordinated. Proton NMR data confirm the water expulsion. In addition, the proton chemical shifts of bipy, in comparison with the 13C NMR data, clearly show an anisotropic shielding when two bipy are coordinated to La(III). Therefore, the two bipy molecules are in close proximity in the coordination sphere. From the NMR results it has been shown that, during the complexation process, five different La(III) species are formed: [La(NO3)3(CH3CN)4], [La(NO3)3(CH3CN)3(H2O)], [La(NO3)3(bipy)(CH3CN)2], [La(NO3)3(bipy)(CH3CN)-(H2O)], and [La(NO3)3(bipy)2]. Each La(III) complex has a coordination member of 10, with NO3− and bipy acting as chelating ligands. Furthermore, the structure of the La(NO3)3(bipy)2 complex in solution shows similarities with the solid state compound. Finally, comparisons are made with the La(III) complexes previously obtained with 1,10-phenanthroline.

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N-Aminoazoles. Part 3. Molecular structure and multinuclear NMR study of 1,3-diaminobenzimidazolium chloride hydrate and 1-amino-3-methylbenzimidazolium iodide

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29940000841 ◽

1994 ◽

pp. 841 ◽

Cited By ~ 10

Author(s):

Alexander F. Pozharskii ◽

Valery V. Kuz'menko ◽

Concepci�n Foces-Foces ◽

Antonio L. Llamas-Saiz ◽

Rosa M. Claramunt ◽

...

Keyword(s):

Molecular Structure ◽

Multinuclear Nmr ◽

Nmr Study ◽

Chloride Hydrate

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Identification of acyl groups occurring in sesquiterpene lactones: Proton and carbon-13 NMR study

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19870453 ◽

1987 ◽

Vol 52 (2) ◽

pp. 453-475 ◽

Cited By ~ 8

Author(s):

Miloš Buděšínský ◽

David Šaman

Keyword(s):

Chemical Shifts ◽

Sesquiterpene Lactones ◽

Nmr Chemical Shifts ◽

H Nmr ◽

Nmr Parameters ◽

Nmr Data ◽

Nmr Study ◽

C Nmr

Characteristic 1H NMR parameters of 88 acyl groups, hitherto found as ester substituents in natural sesquiterpenic lactones, were determined from the measured spectra as well as literature data. Characteristic 13C NMR chemical shifts for 45 acyl groups were obtained in the same way; for the remaining acyls with hitherto unknown 13C NMR data the values were calculated on the basis of semiempirical relationships.

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The FT-IR, FT-Raman,1H and13C NMR study on molecular structure of sodium(I), calcium(II), lanthanum(III) and thorium(IV) cinnamates

Spectroscopy An International Journal ◽

10.1155/2010/679842 ◽

2010 ◽

Vol 24 (3-4) ◽

pp. 277-281 ◽

Cited By ~ 6

Author(s):

M. Kalinowska ◽

W. Lewandowski ◽

R. Swislocka ◽

E. Regulska

Keyword(s):

Molecular Structure ◽

Nuclear Magnetic Resonance ◽

Electronic Structure ◽

Magnetic Resonance ◽

Chemical Shifts ◽

1H And13c Nmr ◽

Nmr Study ◽

Ft Ir ◽

C Nmr ◽

Ft Raman

In this work the effect of sodium(I), calcium(II), lanthanum(III) and thorium(IV) ions on the electronic structure of cinnamic acid (phenylacrylic acid) was studied. In this research: infrared (FT-IR), Raman (FT-Raman), nuclear magnetic resonance (1H,13C NMR) were used. In the series of Na(I)→ Ca(II)→ La(III)→ Th(IV) cinnamates: (1) systematic shifts of several bands in the FT-IR and FT-Raman spectra, and (2) regular chemical shifts of protons1H and13C nuclei were observed.

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Die Bindungsverhältnisse in Phosphantelluriden. Eine empirische NMR-Studie und die Kristallstruktur von (iso-C3H7)3PTe [1] / The Nature of the Bonding in Phosphane Tellurides. An Empirical NMR Study and the Crystal Structure of (iso-C3H7)3PTe [1]

Zeitschrift für Naturforschung B ◽

10.1515/znb-1990-0717 ◽

1990 ◽

Vol 45 (7) ◽

pp. 1010-1018 ◽

Cited By ~ 30

Author(s):

Norbert Kuhn ◽

Gerald Henkel ◽

Hans Schumann ◽

Roland Fröhlich

Keyword(s):

Molecular Structure ◽

Crystal Structure ◽

Bond Order ◽

X Ray ◽

X Ray Crystallography ◽

Nmr Data ◽

Nmr Study

31P and 125Te NMR data of trialkylphosphane tellurides are compared. The deviation of the shifts for Me3PTe and 'Bu3PTe from those of other phosphane tellurides is interpreted in terms of high s-character of the P–Te bond originating from the phosphorus (R = Me) and the tellurium (R = 'Bu) atom, respectively. The molecular structure of 'Pr3PTe has been determined by X-ray crystallography (P–Te 2.365 A). A reduction of the bond order is suggested based also on a comparison of the R3PSe and R3PTe NMR data.

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