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

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

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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	https://doi.org/10.1007/s10751-008-9700-2
Publication status	Published - 1 Jan 2008

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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

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AB - 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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Access to Document

10.1007/s10751-008-9700-2