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

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

    Research output: Contribution to journalArticle

    3 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)53-58
    Number of pages6
    JournalHyperfine Interactions
    Volume181
    Issue number1-3
    DOIs
    Publication statusPublished - 1 Jan 2008

    Fingerprint

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

    Keywords

    • Electric field gradient at the nucleus
    • Hyperfine interactions
    • Imidazole
    • PAW
    • Quadrupole coupling constant

    ASJC Scopus subject areas

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

    Cite this

    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.

    In: Hyperfine Interactions, Vol. 181, No. 1-3, 01.01.2008, p. 53-58.

    Research output: Contribution to journalArticle

    Gonçalves, MB, Di Felice, R, Poleshchuk, OK & Petrilli, HM 2008, 'Ab initio study of the EFG at the N sites in imidazole', Hyperfine Interactions, vol. 181, no. 1-3, pp. 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 Jan 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. In: Hyperfine Interactions. 2008 ; Vol. 181, No. 1-3. pp. 53-58.
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