Pretraga

Pretražite po imenu i prezimenu autora, mentora, urednika, prevoditelja

Napredna pretraga

Pregled bibliografske jedinice broj: 815971

Density functional calculation of the 2D potential surface and deuterium isotope effect on C-13 chemical shifts in picolinic acid N-oxide. Comparison with experiment

Stare, Jernej; Jezierska-Mazzarello, Aneta; Ambrožić, Gabriela; Košir, Iztok Jože; Kidrič, Jurka; Koll, Aleksander; Mavri, Janez; Hadži, Dušan
Density functional calculation of the 2D potential surface and deuterium isotope effect on C-13 chemical shifts in picolinic acid N-oxide. Comparison with experiment // Journal of the American Chemical Society, 126 (2004), 13; 4437-4443 doi:10.1021/ja021345f (međunarodna recenzija, članak, znanstveni)

CROSBI ID: 815971 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Density functional calculation of the 2D potential surface and deuterium isotope effect on C-13 chemical shifts in picolinic acid N-oxide. Comparison with experiment

Autori
Stare, Jernej ; Jezierska-Mazzarello, Aneta ; Ambrožić, Gabriela ; Košir, Iztok Jože ; Kidrič, Jurka ; Koll, Aleksander ; Mavri, Janez ; Hadži, Dušan

Izvornik
Journal of the American Chemical Society (0002-7863) 126 (2004), 13; 4437-4443

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
barrier hydrogen-bonds ; nuclear-magnetic-resonance ; enzymatic catalysis ; vibrational frequencies ; schrodinger-equation ; nmr evidence ; proton ; model ; energetics ; continuum

Sažetak
2D free energy surfaces V= V(r(OH), r(O)...(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. 1 D and 2D NMR spectra of solutions of picolinic acid N-oxide and its deuterated analogue were recorded and assigned.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA

Profili:

Avatar Url Gabriela Ambrožić (autor)

Poveznice na cjeloviti tekst rada:

doi

Citiraj ovu publikaciju:

Stare, Jernej; Jezierska-Mazzarello, Aneta; Ambrožić, Gabriela; Košir, Iztok Jože; Kidrič, Jurka; Koll, Aleksander; Mavri, Janez; Hadži, Dušan
Density functional calculation of the 2D potential surface and deuterium isotope effect on C-13 chemical shifts in picolinic acid N-oxide. Comparison with experiment // Journal of the American Chemical Society, 126 (2004), 13; 4437-4443 doi:10.1021/ja021345f (međunarodna recenzija, članak, znanstveni)
Stare, J., Jezierska-Mazzarello, A., Ambrožić, G., Košir, I., Kidrič, J., Koll, A., Mavri, J. & Hadži, D. (2004) Density functional calculation of the 2D potential surface and deuterium isotope effect on C-13 chemical shifts in picolinic acid N-oxide. Comparison with experiment. Journal of the American Chemical Society, 126 (13), 4437-4443 doi:10.1021/ja021345f.
@article{article, author = {Stare, Jernej and Jezierska-Mazzarello, Aneta and Ambro\v{z}i\'{c}, Gabriela and Ko\v{s}ir, Iztok Jo\v{z}e and Kidri\v{c}, Jurka and Koll, Aleksander and Mavri, Janez and Had\v{z}i, Du\v{s}an}, year = {2004}, pages = {4437-4443}, DOI = {10.1021/ja021345f}, keywords = {barrier hydrogen-bonds, nuclear-magnetic-resonance, enzymatic catalysis, vibrational frequencies, schrodinger-equation, nmr evidence, proton, model, energetics, continuum}, journal = {Journal of the American Chemical Society}, doi = {10.1021/ja021345f}, volume = {126}, number = {13}, issn = {0002-7863}, title = {Density functional calculation of the 2D potential surface and deuterium isotope effect on C-13 chemical shifts in picolinic acid N-oxide. Comparison with experiment}, keyword = {barrier hydrogen-bonds, nuclear-magnetic-resonance, enzymatic catalysis, vibrational frequencies, schrodinger-equation, nmr evidence, proton, model, energetics, continuum} }
@article{article, author = {Stare, Jernej and Jezierska-Mazzarello, Aneta and Ambro\v{z}i\'{c}, Gabriela and Ko\v{s}ir, Iztok Jo\v{z}e and Kidri\v{c}, Jurka and Koll, Aleksander and Mavri, Janez and Had\v{z}i, Du\v{s}an}, year = {2004}, pages = {4437-4443}, DOI = {10.1021/ja021345f}, keywords = {barrier hydrogen-bonds, nuclear-magnetic-resonance, enzymatic catalysis, vibrational frequencies, schrodinger-equation, nmr evidence, proton, model, energetics, continuum}, journal = {Journal of the American Chemical Society}, doi = {10.1021/ja021345f}, volume = {126}, number = {13}, issn = {0002-7863}, title = {Density functional calculation of the 2D potential surface and deuterium isotope effect on C-13 chemical shifts in picolinic acid N-oxide. Comparison with experiment}, keyword = {barrier hydrogen-bonds, nuclear-magnetic-resonance, enzymatic catalysis, vibrational frequencies, schrodinger-equation, nmr evidence, proton, model, energetics, continuum} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI

Citati:

    Altmetrijski pokazatelji:


    Podijeli:





    Contrast
    Increase Font
    Decrease Font
    Dyslexic Font
    CROSBI koristi kolačiće (cookies) kako bi poboljšao funkcionalnost stranice.