Ab initio study of the EFG at the N sites in imidazole

Marcos Brown Gonçalves, R. Di Felice, O. Kh Poleshchuk, H. M. Petrilli

    Результат исследований: Материалы для журналаСтатья

    3 Цитирования (Scopus)

    Выдержка

    We study the nuclear quadrupole interaction at the nitrogen sites in the molecular and crystalline phases of the imidazole compound. We use PAW which is a state-of-the-art method to calculate the electronic structure and electric field gradient at the nucleus in the framework of the density functional theory. The quadrupole frequencies at both imino and amino N sites are in excellent agreement with measurements. This is the first time that the electric field gradient at crystalline imidazole is correctly treated by an ab initio theoretical approach.

    Язык оригиналаАнглийский
    Страницы (с-по)53-58
    Число страниц6
    ЖурналHyperfine Interactions
    Том181
    Номер выпуска1-3
    DOI
    СостояниеОпубликовано - 1 янв 2008

    Отпечаток

    imidazoles
    quadrupoles
    Electric fields
    Crystalline materials
    gradients
    electric fields
    Electronic structure
    Density functional theory
    Nitrogen
    density functional theory
    electronic structure
    nitrogen
    nuclei
    interactions
    imidazole

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics
    • Nuclear and High Energy Physics
    • Condensed Matter Physics
    • Physical and Theoretical Chemistry

    Цитировать

    Gonçalves, M. B., Di Felice, R., Poleshchuk, O. K., & Petrilli, H. M. (2008). Ab initio study of the EFG at the N sites in imidazole. Hyperfine Interactions, 181(1-3), 53-58. https://doi.org/10.1007/s10751-008-9700-2

    Ab initio study of the EFG at the N sites in imidazole. / Gonçalves, Marcos Brown; Di Felice, R.; Poleshchuk, O. Kh; Petrilli, H. M.

    В: Hyperfine Interactions, Том 181, № 1-3, 01.01.2008, стр. 53-58.

    Результат исследований: Материалы для журналаСтатья

    Gonçalves, MB, Di Felice, R, Poleshchuk, OK & Petrilli, HM 2008, 'Ab initio study of the EFG at the N sites in imidazole', Hyperfine Interactions, том. 181, № 1-3, стр. 53-58. https://doi.org/10.1007/s10751-008-9700-2
    Gonçalves MB, Di Felice R, Poleshchuk OK, Petrilli HM. Ab initio study of the EFG at the N sites in imidazole. Hyperfine Interactions. 2008 Янв. 1;181(1-3):53-58. https://doi.org/10.1007/s10751-008-9700-2
    Gonçalves, Marcos Brown ; Di Felice, R. ; Poleshchuk, O. Kh ; Petrilli, H. M. / Ab initio study of the EFG at the N sites in imidazole. В: Hyperfine Interactions. 2008 ; Том 181, № 1-3. стр. 53-58.
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