Repozytorium
Wyszukaj
Kolekcje
Inne
Density functional calculation of the 2D potential surface and deuterium isotope effect on 13C chemical shifts in picolinic acid N-oxide. Comparison with experiment.
Autorzy
Rok wydania
2004
Czasopismo
Journal of the American Chemical Society
Numer woluminu
126
Strony
4437-4443
DOI
10.1021/ja021345f
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
2D free energy surfaces V = V(rOH, rO⋯O) for the intramolecular H-bond in the title compound were calculated by the DFT method and used in the calculation of primary and secondary chemical shifts of the compound dissolved in chloroform and acetonitrile. Solvent effects were accounted for by the SCRF/PCM method. The corresponding two-dimensional chemical shift surfaces with included solvent reaction field were obtained using the Continuous Set of Gauge Transformations approach at the B3LYP/6-311+G(2d,2p) level of theory. The chemical shifts were estimated as quantum averages along the two internal coordinates in the hydrogen bond and along several vibrational levels according to the Boltzmann distribution at room temperature. Fairly good agreement between the experimental and calculated isotope effects was obtained. 1D and 2D NMR spectra of solutions of picolinic acid N-oxide and its deuterated analogue were recorded and assigned.
Adres publiczny
http://dx.doi.org/10.1021/ja021345f
Strona internetowa wydawcy
Podobne publikacje
NMR study of proton transfer equilibrium in Schiff bases derived from 2-hydroxy-1-naphthaldehyde and 1-hydroxy-2-acetonaphthone. Deuterium isotope effects on 13C and 15N chemical shifts.
Dziembowska Teresa, Rozwadowski Z., Filarowski Aleksander, Hansen Poul Erik
Calculation of trans-hydrogen-bond 13C-15N three-bond and other scalar J-couplings in cooperative peptide models. A density functional theory study.
Salvador Pedro, Kobko Nadya, Wieczorek Robert, Dannenberg J. J.