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Published on: June 10, 2021
Formation of p-cresol:piperazine complex in solution monitored by spin-lattice relaxation times and pulsed field
Erika Martins de Carvalho1, Marcia Helena Rodrigues Velloso, Luzineide Wanderley Tinoco
1Departamento de Química, Instituto Militar de Engenharia, Praça General Tibúrcio 22290-270, Rio de Janeiro, Brazil.
Abstract:
A study of the nature of the anthelmintic p-cresol:piperazine complex in chloroform solution has been conducted using different NMR techniques: self-diffusion coefficients using DOSY; NOE, NULL, and double-selective T1 measurements to determine inter-molecular distances; and selective and non-selective T1 measurements to determine correlation times. The experimental results in solution and CP-MAS were compared to literature X-ray diffraction data using molecular modeling. It was shown that the p-cresol:piperazine complex exists in solution in a very similar manner as it does in the solid state, with one p-cresol molecule hydrogen bonded through the hydroxyl hydrogen to each nitrogen atom of piperazine. The close correspondence between the X-ray diffraction data and the inter-proton distances obtained by NULL and double selective excitation techniques indicate that those methodologies can be used to determine inter-molecular distances in solution.
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