Solvation peculiarities of nicotinamide in aqueous ethanol

Гамов, Г. А.; Dushina, S. V.; Aleksandriiskii, V. V.; Шарнин, В. А.; Койфман, О. И.

doi:10.1007/s11172-012-0075-9

Cited by 7 publications

(10 citation statements)

References 9 publications

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“…) perhaps because of the solvation state changes of the carbamide group observed by 13 C NMR spectroscopy (Fig. (a) and (b)) and IR‐spectroscopy . The resolvation of this substituent is a significant factor because C(7) chemical shifts are changed strongly when replacing a water by a mixed solvent (Fig.…”

Section: Resultsmentioning

confidence: 94%

“…) was found as follows: when X EtOH = 0.1, a heterocyclic nitrogen of nicotinamide reacts predominantly with water consequently

Δ G_{S}^{0} (N) = Δ G_{W}^{0} (N)

, and transfer characteristic becomes equal zero. Probably, after the resolvation border ( X EtOH > 0.25), the ethanol molecules participate mainly in H‐complex formation . One could keep in mind that there is no distribution of equilibrium forms in different composition regions of a water–ethanol solvent.…”

Section: Resultsmentioning

confidence: 98%

“…Probably, the similar values of resulting changes of experimental heterocycle protons signals are the consequence of common reason, but not the specific solvation. This reason can be the change of coupling between aromatic cycle and carbamide substituent when solvent composition varies . Some difference between nicotinamide proton shielding in aqueous ethanol and aqueous DMSO is probably caused by nonspecific interactions.…”

Section: Resultsmentioning

confidence: 99%

“…The nicotinamide solvation in aqueous ethanol was studied in the previous work. [21] The solvation state of the nitrogen heteroatom changes to X EtOH = 0.25 and becomes nearly constant at higher ethanol concentrations. Experimental 13 C NMR spectra (WALTZ 16) of 0.2975-0.3025 mol/kg nicotinamide solutions in aqueous ethanol, and aqueous dimethyl sulfoxide were obtained using Avance 500 spectrometer (Bruker Biospin AG, Germany, Rheinstetten) (50.701 MHz for 15 N, 125.77 MHz for 13 C, and 500.17 MHz for 1 H) at 294 K. A 5 mm 1H/31P/D-BB z-GRD Triple Resonance Broad Band Probe (TBI) was used.…”

Section: Introductionmentioning

confidence: 99%

“…The nicotinamide solvation in aqueous ethanol was studied in the previous work . The solvation state of the nitrogen heteroatom changes to X EtOH = 0.25 and becomes nearly constant at higher ethanol concentrations.…”

Section: Introductionmentioning

confidence: 99%

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Stability of H‐complexes of nicotinamide nitrogen heteroatom with water and ethanol in mixed solvents by ¹³C NMR probing

Шарнин

Aleksandriysky

Dushina

et al. 2013

Magnetic Reson in Chemistry

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The formation constants of the nicotinamide H-complexes with protonic solvents such as water and ethanol in aqueous dimethyl sulfoxide and aqueous ethanol were determined using (13)C NMR data. Free Gibbs energy of nicotinamide donor center (nitrogen heteroatom) solvation was calculated. Gibbs energy of entire nicotinamide molecule solvation was shown to be antibate towards Gibbs energy of a pyridine nitrogen solvation. The solvation state of this molecule fragment must be taken into consideration when analyzing the reagents contributions in the thermodynamics of complexation.

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Section: Resultsmentioning

confidence: 94%

“…) was found as follows: when X EtOH = 0.1, a heterocyclic nitrogen of nicotinamide reacts predominantly with water consequently