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 language | English |
|---|---|
| Pages (from-to) | 53-58 |
| Number of pages | 6 |
| Journal | Hyperfine Interactions |
| Volume | 181 |
| Issue number | 1-3 |
| DOIs | |
| Publication status | Published - 1 Jan 2008 |
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
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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