Solvent dependence of the molecular structure of hydrogen cyanide determined by NMR of partially oriented molecules

Dombi, György; Diehl, P.; Lounila, Juhani; Wasser, R.

doi:10.1002/mrc.1270220911

Cited by 31 publications

(10 citation statements)

References 16 publications

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“…[7] oc is the carbon resonance frequency in angular units and A u = all -u, is the 13C chemical shielding anisotropy, 334 ppm (32). At any given temperature the value of 7 2 was taken to be the average of the values obtained from the 14N and 2~ nmr data given in Tables 1 and 2.…”

Section: (6) Deuterium Relaxationmentioning

confidence: 99%

“…Hydrogen cyanide is a particularly attractive molecule for nmr study because there are potentially five different stable nmr active isotopes: 'H, 'H, I3C, 14N, and I5N. Another advantage of HCN is that its structure is accurately known (3,(22)(23)(24)(25)(26) and, as well, a number of spectroscopic constants such as nuclear quadrupolar couplings (8,9,(22)(23)(24)(25)(26)(27)(28)(29), nuclear spin rotation constants (22,24,26,30), and chemical shielding anisotropies (31)(32)(33)(34)(35) are available. These constants are essential in the interpretation of the nmr relaxation data.…”

Section: Introductionmentioning

confidence: 99%

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A nuclear magnetic resonance relaxation study of liquid hydrogen cyanide

Wasylishen¹

1987

Can. J. Chem.

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RODER~CK E. WASYLISHEN. Can. J. Chem. 65, 2077Chem. 65, (1987. The rates of 'H, 13C, and ' 4~ spin-lattice relaxation for liquid deuterium cyanide have been studied as a function of temperature. The quadrupolar nuclei relax exclusively by the quadrupolar relaxation mechanism while the rate of I3C and "N relaxation is completely dominated by the spin-rotation mechanism. The apparent activation energy that describes the temperature dependence of spin-lattice relaxation for all nuclei studied is approximately 1.6 kcal mol-I. The temperature dependence of the rate of I3C relaxation in liquid HCN was also investigated. Although the determination of very accurate rotational and angular momentum correlation times is hampered by intermolecular effects on the nuclear quadrupolar coupling constants and the appropriately averaged C-H bond separation, the derived correlation times for DCN and HCN are in reasonable agreement ( '-15%).RODERICK E. WASYLISHEN. Can. J. Chem. 65, 2077Chem. 65, (1987. On a ttudit les vitesses de relaxation spin-rkseau 'H, I3C et 1 4~ du cyanure de deutCrium liquide, a diverses tempkratures. Le mecanisme de relaxation du noyau quadrupolaire n'implique qu'une relaxation quadrupolaire alors que la vitesse de relaxation du 13C et du ' 4~ est complktement dominCe par un mtcanisme spin-rotation. L'Cnergie d'activation apparente qui dCcrit la relation entre la tempkrature et la relaxation spin-rCseau de chacun des noyaux CtudiCs est d'environ 1,6 kcal mol-l. On a aussi CtudiC la relation entre la temperature et la vitesse de relaxation du 13C, dans le HCN liquide. MCme si la determination de valeurs trks precises pour les temps de corrtlation des moments rotationnel et angulaire est rendue difficile par les effets intermolCculaires sur les constantes de couplages nuclCaires quadrupolaires et par la sCparation de la liaison C-H qui est approximativement moyenne, on obtient un accord raisonnable ( k 15%) pour les temps de corrClation que l'on a d6rivC pour le DCN et le HCN.[Traduit par la revue] Introduction At atmospheric pressure hydrogen cyanide, HCN, exists as a liquid over a relatively narrow temperature range, 39 degrees

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Section: (6) Deuterium Relaxationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A nuclear magnetic resonance relaxation study of liquid hydrogen cyanide

Wasylishen¹

1987

Can. J. Chem.

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“…2,14,18 In particular, even for simple model molecules with known structures such as monosubstituted methanes, acetylene, hydrogen cyanide, etc., the spread of data exceeded the standard error of individual measurements by 10-10 3 , and deviations up to 60% from independently measured values were observed. 19 Given these discrepancies, it was deemed impossible to determine unambiguously and confidently molecular structures in many liquid crystalline solvents using traditional spectral data interpretation.…”

Section: Introductionmentioning

confidence: 99%

Assessment of solvent effects: do weak alignment media affect the structure of the solute?

Shahkhatuni¹,

Panosyan²,

Sahakyan³

et al. 2007

Magnetic Reson in Chemistry

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Alignment media used for measuring residual dipolar couplings, such as solutions of filamentous phages, phospholipid mixtures, polyacrylamide gels and various lyotropic liquid crystalline systems were investigated with respect to solvent effects on molecular structure. Structural parameters of the small rigid model compound 13C-acetonitrile were calculated from dipolar couplings and variations from expectation values were used for assessment of solvent effects. Only minor solvent effects were observed for most of the media employed and the measured structural data are in good agreement with microwave data and theoretical predictions.

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“…Therefore, this reaction was carefully studied by 1 H NMR spectroscopy using 4.0 equiv TCNE in DMF-d 7 , with the result shown in Figure 1.I n this experiment, the 1 H NMR spectrum of the starting polymer, P(A-PVT)SO, was collected first (0 min). TCNE was then added to the solution and the evolution of 1 H NMR spectra with reaction time was recorded at 23°C.…”

mentioning

confidence: 99%

“…1 H and 2D NMR studies of TCNE in DMF-d 7 indicated that this peak is attributed to HCN formed from the hydrolysis of TCNE. 7 This side reaction could compete with the substitution reaction by consuming extra TCNE, and it could be prevented when an anhydrous solvent was used.…”

mentioning

confidence: 99%

NMR studies of the reaction between amino-phenylene vinylene thiophene and tetracyanoethylene

Ding¹,

Robertson²,

Lü³

2008

Tetrahedron Letters

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Amino tricyanovinyl thiophene chromophores (A-TCVT) are prepared by a substitution reaction of amino-phenylene vinylene thiophene (A-PVT) with tetracyanoethylene (TCNE). This reaction does not occur directly. The vinylene double bond in the PVT unit first reacts rapidly with TCNE to form a [2+2] cycloaddition product. It is then reverted to PVT unit prior to the subsequent substitution at 50°C. This reversible cycloaddition converts the cis-isomer of PVT units into the trans-counterparts, thus the final TCNE substituted products can be expected for a better performance as non-linear optical materials. Crown

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Solvent dependence of the molecular structure of hydrogen cyanide determined by NMR of partially oriented molecules

Cited by 31 publications

References 16 publications

A nuclear magnetic resonance relaxation study of liquid hydrogen cyanide

A nuclear magnetic resonance relaxation study of liquid hydrogen cyanide

Assessment of solvent effects: do weak alignment media affect the structure of the solute?

NMR studies of the reaction between amino-phenylene vinylene thiophene and tetracyanoethylene

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