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1 Bulletin of the Polish Academy of Sciences. Chemistry

1 2000

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Effects of intermolecular interactions on the 1H, 13C and 14N NMR chemical shifts of N,N-Dimethylformamide dissolved in monosubstituted benzenes

Jackowski K., Makulski W., Trenkner-Olejniczak Z.

Bulletin of the Polish Academy of Sciences. Chemistry

2000

Vol. 48, No. 1

81-89

1 H,13 C and 14 N NMR chemical shifts have been used to monitor the dilution process of JV,7V-dimethylformamide (DMF) in monosubstituted benzenes. Both the proton and carbon chemical shifts of non-equivalent methyl groups in DMF are spectacularly influenced by ASIS (Aromatic Solvent Induced Shift) effects at the low concentration of a solute. On the other hand, the destruction of DMF liquid structure itself is better seen when the 13C chemical shift of a carbonyl carbon and the 14N shift are verified. A good correlation between the latter NMR chemical shifts has been found. It is shown on the basis of GIAO-CHF model calculations that the destruction of solute dipole-dipole dimers may be responsible for the increase of carbonyl carbon and nitrogen shielding constants of DMF in solvents.