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.
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Gonçalves, M.B., Di Felice, R., Poleshchuk, O.K. et al. Ab initio study of the EFG at the N sites in imidazole. Hyperfine Interact 181, 53–58 (2008). https://doi.org/10.1007/s10751-008-9700-2
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DOI: https://doi.org/10.1007/s10751-008-9700-2