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

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.

Cnpq/CNR[BR-690131/02-0]

CNR

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

FAPESP

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)